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lawn2014木蟲(chóng) (著名寫(xiě)手)
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[求助]
求助cif文件，CCDC No.為1890992 已有1人參與
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| 求助cif文件，CCDC No.為1890992 |
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####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at https://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_fjd-0906-11 _audit_block_doi 10.5517/ccdc.csd.cc21gqr0 _database_code_depnum_ccdc_archive 'CCDC 1890992' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acsami.9b02840 2019 loop_ _audit_author_name _audit_author_address 'FA-Cs Perovskite' ;Jinan University China ; _audit_update_record ; 2019-01-15 deposited with the CCDC. 2024-02-27 downloaded from the CCDC. ; _audit_creation_date 2019-01-15 _audit_creation_method ; Olex2 1.2 (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) ; _shelx_SHELXL_version_number 2017/1 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '4(I0.75 Pb0.25), 0.9(C), 0.14(Cs)' _chemical_formula_sum 'C0.90 Cs0.10 I3 Pb' _chemical_formula_weight 611.99 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_H-M_alt 'P m -3 m' _space_group_name_Hall '-P 4 2 3' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' _cell_length_a 6.3370(2) _cell_length_b 6.3370(2) _cell_length_c 6.3370(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 254.48(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 534 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.0870 _cell_measurement_theta_min 4.5200 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 25.935 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 3.993 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 252 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1420 _diffrn_reflns_av_unetI/netI 0.0397 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.929 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1383 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.929 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.102 _diffrn_reflns_theta_min 4.549 _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0288 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.929 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -27.00 54.00 1.0000 2.8650 omega____ theta____ kappa____ phi______ frames - -14.5085 57.0000 -30.0000 81 #__ type_ start__ end____ width___ exp.time_ 2 omega 46.00 81.00 1.0000 2.8650 omega____ theta____ kappa____ phi______ frames - 12.6335 38.0000 30.0000 35 #__ type_ start__ end____ width___ exp.time_ 3 omega -82.00 3.00 1.0000 2.8650 omega____ theta____ kappa____ phi______ frames - -14.5085 -57.0000 60.0000 85 #__ type_ start__ end____ width___ exp.time_ 4 omega -84.00 16.00 1.0000 2.8650 omega____ theta____ kappa____ phi______ frames - -14.5085 -77.0000 -150.0000 100 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0792504000 _diffrn_orient_matrix_UB_12 0.0501091000 _diffrn_orient_matrix_UB_13 0.0608933000 _diffrn_orient_matrix_UB_21 0.0505766000 _diffrn_orient_matrix_UB_22 -0.0988111000 _diffrn_orient_matrix_UB_23 0.0153299000 _diffrn_orient_matrix_UB_31 0.0605251000 _diffrn_orient_matrix_UB_32 0.0166465000 _diffrn_orient_matrix_UB_33 -0.0926715000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 79 _reflns_number_total 79 _reflns_odcompleteness_completeness 98.39 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 23.77 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.313 _refine_diff_density_min -3.581 _refine_diff_density_rms 0.680 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.242 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 79 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0611 _refine_ls_restrained_S_all 1.242 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1302 _refine_ls_wR_factor_ref 0.1302 _refine_special_details ? _olex2_refinement_description ; 1. Others Fixed Sof: C1(0.01883) Cs(0.00283) ; _atom_sites_solution_hydrogens . _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb01 Pb 0.500000 0.500000 0.500000 0.0253(10) Uani 1 48 d S T P . . I02 I 0.000000 0.500000 0.500000 0.0868(17) Uani 1 16 d S T P . . C1 C 0.000000 0.000000 0.000000 0.10(18) Uani 0.9039 48 d S T P A 1 Cs Cs 0.000000 0.000000 0.000000 0.16(15) Uani 0.1358 48 d S T P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb01 0.0253(10) 0.0253(10) 0.0253(10) 0.000 0.000 0.000 I02 0.0154(15) 0.123(2) 0.123(2) 0.000 0.000 0.000 C1 0.10(18) 0.10(18) 0.10(18) 0.000 0.000 0.000 Cs 0.16(15) 0.16(15) 0.16(15) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pb01 I02 3.16850(10) 9_556 ? Pb01 I02 3.16850(10) 5_565 ? Pb01 I02 3.16850(10) 5 ? Pb01 I02 3.16850(10) . ? Pb01 I02 3.16850(10) 9 ? Pb01 I02 3.16850(10) 1_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I02 Pb01 I02 90.0 9_556 . ? I02 Pb01 I02 180.0 5 5_565 ? I02 Pb01 I02 90.0 5 9 ? I02 Pb01 I02 90.0 9_556 1_655 ? I02 Pb01 I02 90.0 . 9 ? I02 Pb01 I02 180.0 . 1_655 ? I02 Pb01 I02 90.0 1_655 5_565 ? I02 Pb01 I02 90.0 9_556 5 ? I02 Pb01 I02 180.0 9_556 9 ? I02 Pb01 I02 90.0 . 5 ? I02 Pb01 I02 90.0 1_655 9 ? I02 Pb01 I02 90.0 1_655 5 ? I02 Pb01 I02 90.0 5_565 9 ? I02 Pb01 I02 90.0 9_556 5_565 ? I02 Pb01 I02 90.0 . 5_565 ? Pb01 I02 Pb01 180.0 1_455 . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 1 1 -1 1849.52 83.56 1 -1 1 1964.21 90.96 -1 1 1 2071.6 87.75 1 0 1 885.19 64.03 0 1 -1 717.75 51.45 -1 0 1 952.31 46.16 -1 1 0 715.8 31.93 -1 1 0 727.81 54.07 0 -1 1 713.48 48.12 1 -1 0 851.72 35 0 1 1 613.81 45.53 1 0 1 688.31 54.63 1 1 0 759.66 45.3 1 0 -1 587.98 32.58 -1 0 1 861.3 39.4 1 1 1 1718.9 99.95 -1 1 -1 1433.07 98.23 -2 0 0 8804.64 216.42 0 2 0 9857.94 169.35 0 2 0 9999 196.69 0 0 2 8657.37 217.6 -1 2 1 894.27 69.92 -2 1 1 888.37 72.5 1 -1 2 936.66 80.63 1 -2 1 935.8 71.14 2 1 -1 736.04 53.95 1 2 -1 907.1 74.39 -1 2 1 1016.53 51.88 1 -1 2 751.64 84.85 2 1 -1 708.99 42.64 -1 -1 -2 726.09 62.81 1 1 -2 690.69 62.86 2 -1 1 950.79 77.46 2 -1 1 920.55 82.99 -1 1 2 822.51 56.61 1 -2 1 467.24 51.67 0 -2 -1 2602.24 114.43 2 1 0 2342.95 118.78 2 0 -1 2992.71 78.85 0 -1 2 3348.64 146.64 0 2 1 3704.77 116.33 1 -2 0 2975.02 117.65 -2 0 1 3681.54 121.9 -1 0 2 2954.53 108.94 1 0 2 4070.96 174.03 -2 1 0 2739.9 135.4 1 0 2 3411.34 137.19 1 2 0 3658.11 132.06 0 -1 -2 3332.29 132.13 0 1 2 3714.41 147.78 0 -1 -2 2787.13 85.73 1 -2 0 2835.94 100.06 -2 1 0 2952.04 101.6 0 2 -1 3640.38 146.75 2 1 0 2982.16 108.75 -1 0 2 3054.57 124.04 2 0 1 3523.93 151.42 0 -2 1 2537.79 85.32 0 2 -1 2117.14 92.71 2 0 1 3304.12 156.82 2 -1 0 3370.94 112.64 2 -1 0 3557.83 144.16 -2 0 1 3171.76 122.19 2 0 -1 2956.26 108.16 -1 2 0 3670.6 122.9 -1 2 0 3429.3 135.01 -2 0 1 3820.17 85.28 1 2 1 828.93 64.26 2 1 1 943.56 86.81 -2 1 -1 693.01 86.32 1 -1 -2 887.43 58.82 -2 -1 1 888.16 57.97 -1 2 -1 599.51 67.68 -2 -1 1 568.99 45.19 -1 -1 2 876.91 70.45 1 -2 -1 690.24 38.15 -2 1 -1 769.3 65.33 -1 2 -1 906.95 72.88 2 -1 -1 767.83 58.06 1 1 2 811.34 82.03 2 2 -2 4669.75 198.55 -2 2 2 5769.25 96.42 2 -2 2 4622.13 221.1 2 -2 2 6076.82 229.67 -2 2 2 5681.67 207.71 2 -2 1 3309.74 138.66 1 2 -2 2508.1 140.12 -2 2 1 2933.64 76.87 -2 1 2 3404.37 144.17 2 2 -1 2861.04 135.71 2 1 -2 2213.89 114.61 2 2 -1 2185.37 52.13 1 -2 2 2999.99 154.19 2 -2 1 2155.71 114.98 -2 1 2 2926.73 72.25 -1 2 2 2200.15 97.53 2 -2 1 1962.89 127 -2 1 2 2947.26 103.86 1 -2 2 2743.13 158.64 -1 -2 -2 1949.56 135.39 2 -1 2 3728.37 185.05 -2 2 1 3333.33 161.38 2 -1 2 3341.83 174.55 0 2 -2 7445.96 243.9 0 -2 2 7750.07 256.43 -2 0 2 7426.61 186.45 -2 2 0 8275.09 265.46 0 2 2 5817.03 202.52 0 -2 -2 6484.98 205.01 0 -2 2 5937.58 193.51 2 2 0 6734.73 194.04 -2 0 2 7369.79 151.14 -2 2 0 6439.64 134.54 2 0 2 8509.76 289.44 2 0 2 7045.22 235.27 2 -2 0 5567.18 145.18 2 -2 0 7984.01 158.82 2 2 0 6267.28 191.29 -2 -2 1 3192.28 135.15 -2 2 -1 3093.45 131.8 -2 -1 2 3235.39 124.39 2 -2 -1 2444.53 63.69 -1 -2 2 2854.01 95.4 -2 -1 2 3161.33 102.52 1 -2 -2 3280.86 108.57 1 2 2 3204.56 171.97 -2 2 -1 2525.32 168.64 2 1 2 2951.01 182.72 -2 1 -2 2918.39 153.85 2 2 1 3034.2 144.58 -2 -2 2 5682.27 196.01 -2 2 -2 5034.33 267.6 2 -2 -2 5484.06 146.45 2 2 2 6038.15 265.38 -2 2 -2 5376.78 214 -3 0 0 1852.6 124.7 0 0 3 1691.37 88.94 0 3 0 2007.68 111.81 0 3 0 1733.37 87.29 0 0 3 1753.14 121.83 -3 0 0 1648.56 116.81 -3 0 0 1626.46 135.42 3 0 0 1380.41 104.25 -1 3 1 333.86 39.44 3 1 -1 155.88 27.91 1 -1 3 338.6 58.42 -1 -3 -1 216.9 45.49 -1 3 1 309.25 49 1 -3 1 224.08 40.76 1 -3 1 192.84 34.65 1 -3 1 360.5 51.63 -3 1 1 329.61 40.23 1 3 -1 149.18 17.25 3 1 -1 216.79 32.31 -1 -1 -3 220.69 38.74 3 -1 1 254.82 47.45 -3 1 1 300.61 53.13 -1 1 3 259.13 42.13 1 3 -1 271.46 47.83 0 -3 -1 241.96 40.87 3 0 1 294.53 53.14 3 -1 0 265.62 46.68 -3 0 -1 243.34 57.73 -3 0 1 269.05 44.22 0 3 -1 321.44 51.56 -3 1 0 222.65 46.67 3 0 1 386.7 57.54 -3 -1 0 258.42 51.04 3 1 0 220.77 33.7 -3 -1 0 322.01 55.79 1 3 0 314.65 46.5 -3 0 1 215.58 40.03 1 0 3 296.22 45.49 -3 1 0 230.59 37.23 -3 0 -1 198.36 44.48 0 1 3 386.9 58.58 1 -3 0 240.48 37.28 3 1 0 206.65 39.03 -1 3 0 323.21 46.09 1 0 3 312.12 56.61 0 -3 1 223.83 27.92 0 3 1 345.76 43.75 0 3 -1 146.49 26.71 0 3 1 293.62 39.69 3 0 -1 181.33 34.76 1 -3 0 171.78 29.87 0 -1 3 305.92 54.79 3 0 -1 238.09 26.43 -1 0 3 278.33 45.93 0 -1 -3 291.17 47.33 -1 3 0 254.62 45.63 -1 -1 3 259.44 49.68 1 3 1 279.3 43.17 -1 3 -1 287.12 48.82 -3 -1 1 253.43 44.38 1 -3 -1 202.38 30.07 1 -3 -1 224.14 32.12 -1 3 -1 187.54 38.44 1 -1 -3 283.88 44.54 -3 1 -1 232.87 42.79 3 1 1 238.57 55.09 1 1 3 234.67 50.89 3 -1 -1 236 40.23 -3 1 -1 251.57 60.64 -1 -1 3 227.27 41.36 2 3 -2 1418.29 126.18 -2 3 2 1637.25 74.2 -3 -2 -2 1630.46 136.64 2 2 -3 1159.05 107.39 -3 2 2 1618.04 132.09 2 -3 2 1585.33 123.76 -2 2 3 1611.26 121.44 2 -2 3 1570.81 137.26 -2 2 3 1311.67 84.24 3 -2 2 1832.24 142.77 -2 3 2 1648.82 129.48 3 2 -2 1077.1 97.37 1 -2 3 430.39 74.49 -1 -2 -3 393.3 52.04 2 -3 1 305.82 48.96 -2 1 3 453.7 44.71 -3 2 1 496.44 74.13 1 -3 2 502.84 68.6 1 -3 2 237.3 43.14 -2 1 3 500.77 62.2 1 3 -2 382.33 63.11 2 -1 3 473.64 74.98 1 -2 3 429.58 67.83 -3 1 2 379.37 59.27 3 2 -1 377.65 51.43 -1 3 2 453.53 45.64 -2 1 3 395.58 49.55 2 -3 1 488.91 56.74 -2 3 1 464.81 66.37 3 1 -2 313.9 46.21 3 2 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249.78 68.64 2 -5 1 176.92 41.28 1 -5 2 173.48 48.35 5 1 -2 70.04 22.21 -2 1 5 157.14 43.71 1 -2 5 168.31 54.48 2 -1 5 167.7 57.72 2 0 5 273.15 75.07 0 2 5 263.74 65.98 -5 0 2 283.78 59.06 0 5 2 345.72 60.47 2 5 0 256.86 35.09 -5 -2 0 419.24 81.66 5 2 0 254.6 49.15 5 0 -2 200.94 33.28 -2 0 5 268.22 61.62 -5 0 -2 301.16 73.32 0 5 -2 268.92 67.2 -2 5 0 387.7 75.73 -2 5 0 366.59 64.98 2 -5 0 377.2 52.24 -5 0 2 273.14 63.91 0 5 2 371.13 62.32 -5 2 0 468.82 103.48 5 0 2 359.87 78.78 0 5 -2 229.31 48.76 0 -2 5 336.11 74.89 2 5 0 360.07 67.05 -1 5 -2 149.48 48.28 2 1 5 156.54 56.27 1 2 5 143.54 50.44 -2 5 -1 204.63 53.8 1 5 2 144.22 39.33 2 5 1 159.51 45.68 -5 -1 2 211.09 52 2 -5 -1 197.64 30.98 -2 5 -1 178.35 51.93 -1 5 -2 258.55 63.82 -5 -1 2 170.8 52.21 5 2 1 164.48 42.42 -5 2 -1 172.7 64.69 -2 -1 5 131.51 44.14 -1 -2 5 180.48 53.8 -5 2 -2 282.08 91.46 2 2 5 324.89 83.6 -5 -2 2 354.32 69.07 -2 5 -2 254.41 72.65 2 5 2 316.28 62.53 -2 -2 5 274.57 69.21 5 -3 3 51.84 30.79 -3 -3 -5 25.61 20.9 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5 3 129.28 36.47 5 0 3 124.96 52.76 0 5 3 122.62 39.55 5 3 0 44.16 19.93 -5 0 3 68.72 26.9 3 5 0 83.97 34.44 -3 0 5 151.33 40.41 -5 0 3 203.37 53.99 -3 5 0 168.43 55.71 -5 3 0 256.77 79.98 0 -5 3 96.62 40.94 -3 0 5 99.23 35.83 0 -3 5 151.39 54.29 0 5 -3 151.22 52.4 5 3 1 55.63 27.31 1 5 3 41.21 23.09 3 1 5 35.04 27.5 1 3 5 24.91 20.57 5 1 3 57.05 36.72 3 5 1 46.88 26.17 -5 -1 3 70.73 31.99 -3 -1 5 47.46 21.84 -5 -1 3 11.79 7.14 -3 5 -1 68.05 40.22 -5 3 -1 94.95 54.37 -3 -1 5 55.17 30.21 -1 -3 5 38.32 30.88 3 5 2 139.9 45.46 3 2 5 137.66 58.07 2 3 5 109.45 50.85 -3 5 -2 161.56 63.19 5 3 2 110.98 39.17 -3 -2 5 125.43 48.8 -2 -3 5 115.2 48.74 -5 3 -2 169.74 65.88 2 5 3 132.05 42.2 3 3 5 96.97 47.45 5 3 3 55.32 29.03 -3 -3 5 24.47 17.62 -3 5 -3 36.36 23.79 3 5 3 60.19 28.76 4 -4 5 165.72 66.45 5 -4 4 209.26 69.09 -4 -4 -5 167.72 61.98 -5 -4 -4 109.52 54.68 -4 -5 -4 177.49 61.52 5 4 -4 57.93 33.78 4 5 -4 81.63 43.12 4 -5 4 202.39 66.48 4 -3 5 191.04 69.34 3 5 -4 110.11 50.28 5 -4 3 157.43 55.3 5 -3 4 111.54 55.61 -4 -3 -5 160.35 58.05 -5 -3 -4 159.42 60.4 -3 -4 -5 177.94 57.46 -5 -4 -3 204.81 73.14 -3 -5 -4 245.06 70.21 5 4 -3 95.08 43.92 -3 4 5 139.61 49.76 4 5 -3 97.14 44.39 -4 3 5 195.9 58.46 -3 5 4 134 51.75 -4 5 3 211.07 68.29 -5 3 4 188.1 61.5 -5 4 3 264.3 80.55 5 3 -4 79.23 35.76 3 -5 4 132.64 50.57 3 -4 5 133.6 53.32 4 -2 5 337.5 91.54 5 2 -4 155.35 44.46 5 -2 4 330.52 91.49 4 5 -2 156.59 52.39 -4 -2 -5 218.02 64.9 -5 -2 -4 143.17 56.98 -2 -4 -5 204.91 56.7 -5 -4 -2 361.73 90.46 -2 4 5 242.63 65.93 2 5 -4 268.1 75.15 -2 5 4 254.44 65.12 -4 2 5 220.82 58.98 -5 2 4 292.24 74.31 -4 5 2 289.24 78.54 -5 4 2 410.58 97.35 2 -5 4 275.02 74.77 2 -4 5 299.39 80.97 5 4 -2 166.12 50.76 4 -1 5 260.36 80.91 5 -1 4 205.08 70.03 5 4 -1 182.5 52.86 -1 5 4 200.43 56.86 -4 1 5 238.68 60.02 4 5 -1 150.62 47.33 -1 5 4 250.33 48.61 -5 1 4 191.18 55.91 -4 5 1 256.67 73.44 -1 4 5 216.07 48.52 -5 4 1 357.21 91.98 1 5 -4 319.3 80.88 1 -5 4 249.1 70.41 1 -4 5 292.88 78.04 -5 -1 -4 154.63 58.12 4 0 5 269.28 84.39 5 0 4 263.55 82.63 0 4 5 324.24 73.95 -4 0 5 290.69 60.45 5 4 0 268.84 62.87 4 5 0 254.86 62.73 -5 0 4 292.89 64.13 0 5 4 295.4 58.01 -5 0 4 324.6 70.73 -4 5 0 460.76 102.34 -5 4 0 622.28 133.5 0 -5 4 295.87 77.16 -4 0 5 256.99 60.21 0 -4 5 304.29 79.98 4 1 5 263.22 86.21 5 1 4 257.03 83.18 5 4 1 159.18 48.02 1 4 5 239.58 68.81 4 5 1 175.04 52.35 -4 -1 5 203.3 47.42 -5 -1 4 228.03 54.68 -4 5 -1 414.26 109.09 -5 4 -1 352.88 108.79 -1 -5 4 222.99 70.58 -4 -1 5 194.64 58.32 -1 -4 5 254.64 73.32 1 5 4 184.3 49 4 5 2 213.17 59.18 4 2 5 215.29 74.87 5 2 4 257.56 81.13 2 4 5 334.89 87.54 -4 -2 5 122.9 49.54 -2 -4 5 204.78 69.65 2 5 4 234.51 58.95 -4 5 -2 364.95 104.31 -5 4 -2 320.57 106.24 5 4 2 205.38 58.14 4 3 5 195.67 74.57 3 4 5 161.56 62.75 -4 -3 5 100.05 47.17 -3 -4 5 144.34 60.41 5 4 3 185.45 55.33 3 5 4 171.88 52.47 -4 5 -3 112.06 53 4 5 3 137.05 50.98 -4 -5 -5 165.01 64.55 5 -3 5 93.55 51.65 -5 -3 -5 43.78 33.15 5 5 -3 72.64 40.38 3 -5 5 74.67 43 5 -2 5 95.15 48.56 5 5 -2 50.51 29.1 -5 -2 -5 35.66 29.34 -5 2 5 70.82 36.67 2 -5 5 95.78 47.22 5 -1 5 81.89 54.84 -1 5 5 68.44 33.63 5 5 -1 12.03 14.69 -5 1 5 38.77 26.87 -5 5 1 152.62 70.08 1 -5 5 95.59 47.59 5 0 5 79.8 49.47 5 5 0 62.96 29.37 -5 0 5 81.63 33.51 0 5 5 81.56 32.52 0 -5 5 177.07 62.78 5 1 5 90.3 53.61 5 5 1 39.92 22.36 1 5 5 71.7 32.43 -5 5 -1 159.25 77.25 -5 -1 5 78.41 38.74 -1 -5 5 103.45 48.94 -5 -2 5 72.18 40.63 2 5 5 120.92 45.33 -6 0 0 1267.07 154.5 0 6 0 1752.94 163.68 0 6 0 1482.98 131.93 -6 0 0 1688.86 209.49 6 0 0 1397.22 103.02 0 0 6 1566.48 176.09 -6 -1 -1 817.48 130.09 -1 6 1 947.4 115.28 1 6 -1 693.36 115.26 -1 6 1 888.39 115.88 -6 1 1 960.01 155.87 1 -6 1 970.37 116.87 1 -1 6 780.61 130.93 -1 1 6 708.67 111.74 6 1 -1 487.66 64.98 -6 0 1 753.48 114.13 -6 -1 0 944.83 137.75 0 6 1 1039.37 119.12 1 6 0 1094.01 133.26 0 6 1 1041.88 113.51 1 6 0 884.59 89.08 -1 6 0 1124.08 126.27 -1 6 0 1124.75 131.94 0 6 -1 1044.85 136.01 0 6 -1 1045.62 105.93 -6 0 1 982.38 153.65 -6 1 0 1208.32 186.07 6 1 0 841.68 88.32 0 -1 6 1033.63 143.19 -1 0 6 1024.88 136.18 1 0 6 1016.63 149.25 0 1 6 849.71 129.48 -6 0 -1 763.13 123.7 -6 -1 1 745.37 116.53 1 6 1 748.65 87.5 -1 6 -1 922.94 114.22 -1 6 -1 727.25 112.3 6 1 1 739.48 89.74 -6 -1 1 925.27 142.39 -6 1 -1 916.23 165.73 -1 -1 6 865.82 130.31 1 1 6 701.87 125.01 1 6 1 906.26 116.67 -6 -2 -2 847.94 141.71 6 2 -2 540.2 81.67 -2 6 2 731 114.67 2 6 -2 663.58 120.37 -6 2 2 1235.83 170.59 2 -6 2 973.09 119.07 2 -2 6 907.68 147.63 -2 2 6 676.06 104.11 6 -2 2 1055.12 143.24 -6 -1 -2 724.37 128.13 -1 6 2 860.26 102.5 -6 -2 -1 923.68 140.1 2 6 -1 797.51 120.91 -1 6 2 751.07 104.71 -2 6 1 713.96 111.2 -2 6 1 940.41 112.35 1 6 -2 747.95 122.13 -6 1 2 1066.68 148.73 -6 2 1 1266.31 187.73 1 -6 2 809.88 115.39 2 -6 1 910.7 102.41 1 -2 6 919.93 140.6 -2 1 6 677 103.54 2 -1 6 767.42 135.92 -1 2 6 706.99 112.65 6 -1 2 985.94 139.22 6 2 -1 436.63 69.2 -6 0 2 895.31 118.71 2 6 0 1150.83 138.46 -6 -2 0 1301.32 164.16 0 6 2 1079.12 115.61 -2 6 0 1374.3 155.13 -6 0 2 1196.49 163.51 0 6 -2 1110.76 144.8 -2 6 0 1136.9 126.97 0 -2 6 1255.28 164.36 -2 0 6 1022.27 133.3 6 2 0 857.66 98.31 2 0 6 1121.52 166.78 0 2 6 952.5 142.1 0 6 2 1137.9 120.75 -6 0 -2 890.92 139.81 -6 -1 2 685.79 108.32 1 6 2 761.5 93.79 -6 -2 1 1050.7 143.01 -2 6 -1 1241.71 164.67 -6 -1 2 701.64 120.93 -1 6 -2 757.41 117.46 -6 2 -1 1071.63 185.75 6 2 1 775.95 98.82 -2 -1 6 708.38 116.36 -1 -2 6 838.02 131.66 -1 6 -2 918.95 129.8 -2 6 -1 1095.39 131.9 2 1 6 771.62 137.95 1 2 6 765.23 134.23 1 6 2 747.79 102.37 2 6 1 742.28 108.52 -6 -2 2 1022.78 132.81 6 2 2 1039.33 126.16 -2 6 -2 1107.05 158.13 -6 2 -2 864.39 171.66 -2 -2 6 779.02 127.01 2 2 6 679.98 136.5 2 6 2 830.42 115.24 6 3 -3 126.15 48.94 -3 3 6 251.97 67.65 -3 6 3 241.6 75.24 -6 3 3 379.34 100.68 3 -3 6 276.92 85.28 3 -2 6 491.07 114.39 6 -2 3 423.47 101.44 -6 -3 -2 616.04 123.35 -2 3 6 389.71 82.64 2 6 -3 326.83 85.21 -3 2 6 427.8 83.21 3 6 -2 417.49 98.77 -6 -2 -3 492.98 110.86 -6 2 3 532.01 109.12 -6 3 2 662.32 134.27 2 -6 3 440.72 89.52 -2 6 3 397.29 89.18 -3 6 2 411.38 93.47 6 3 -2 256.16 63.39 2 -3 6 458.02 104.05 3 -1 6 408.78 105.14 -1 3 6 349.87 80.68 6 -1 3 442.01 102.45 -3 1 6 438.44 80.11 -6 -3 -1 556.54 115.12 -1 6 3 496.21 91.01 -6 -1 -3 365.8 93.44 -3 6 1 467.48 97.81 -6 1 3 589.35 108.86 -6 3 1 744.23 152.09 6 3 -1 266.61 60.2 1 6 -3 484.59 102.26 1 -6 3 506.58 99.07 1 -3 6 512.25 111.28 3 6 -1 353.37 84 -1 6 3 506.02 76.5 -3 1 6 344.13 73.97 3 6 0 525.8 97.12 3 0 6 597.33 128.05 0 3 6 322.31 82.18 -3 0 6 561.01 85.56 0 6 3 524.02 87.48 -6 -3 0 765.57 128.73 -3 6 0 792.92 134.28 -6 0 3 595.46 106.7 -6 3 0 1015.75 185.55 0 -6 3 589.01 111.02 -3 0 6 517.88 94.84 0 -3 6 529.35 109.12 0 6 -3 653.04 117.53 6 3 0 407.48 74.89 0 6 3 533.59 84.32 6 0 3 576.9 117.45 3 1 6 281.86 90.44 1 3 6 351.69 93.81 1 6 3 455.23 81.21 -3 -1 6 418.79 67.79 -6 -3 1 684.46 117.89 -6 -1 3 383.34 76.84 -3 6 -1 796.98 143.24 -6 3 -1 761.07 164.01 6 3 1 389.3 74.47 1 6 3 393.02 76.19 3 6 1 469.38 90.39 -3 -1 6 353.41 81.38 -1 -3 6 456.06 101.57 3 2 6 324.31 98.2 2 3 6 464.35 113.38 -6 -2 3 501.37 91.84 -3 6 -2 655.77 138.67 6 3 2 405.65 80.73 2 6 3 430.39 82.74 3 6 2 439.85 87.3 -3 -2 6 383.33 89.79 -2 -3 6 459.37 102.83 -6 3 -2 556.79 144.01 3 3 6 327.38 97.28 3 6 3 216.45 62.51 6 3 3 262.74 66.95 -3 -3 6 261.5 80.16 -3 6 -3 292.5 94.21 6 -3 4 202.43 76.51 6 4 -3 131.46 51.16 3 -6 4 274.42 76.9 -4 -3 -6 147.75 54.98 6 -2 4 411.58 107.63 -4 2 6 357.19 81.67 -6 2 4 440.66 100.66 2 -6 4 288.19 78.98 6 4 -2 136.75 51.84 4 -1 6 332.63 101.17 6 -1 4 422.42 109.96 -1 6 4 390.54 83.59 -4 1 6 381.16 80.07 -6 1 4 561.36 109.31 6 4 -1 243.24 64.59 -4 6 1 508.99 111.2 1 -6 4 421.42 95.75 4 0 6 522.26 128.37 6 0 4 545.31 125.1 0 6 4 399.19 84.27 -4 0 6 448.1 80.55 6 4 0 308.87 71.03 -6 0 4 502.08 96.64 -4 6 0 763.42 140.55 0 -6 4 522.4 110.91 4 6 0 407.86 89.46 -4 0 6 432.38 87.58 0 -4 6 588.37 121.38 0 6 4 513.79 82.36 1 4 6 295.5 84.57 6 1 4 420.67 109.54 6 4 1 354.12 75.79 -4 6 -1 730.52 149.92 1 6 4 421.07 80.18 -1 -6 4 414.04 103.36 -4 -1 6 328.15 81.27 2 6 4 308.34 73.95 2 4 6 376.65 98.27 -4 -2 6 351.03 89.97 -4 6 -2 534.45 136.3 -4 6 -3 279.83 98.15 -5 1 6 130.1 49.17 -6 1 5 214.55 67.01 1 6 5 145.87 48.09 1 5 6 75.64 35.17 -7 0 0 29.95 25.95 0 7 0 44.6 29.45 -7 0 0 29.14 22.54 0 0 7 23.73 22.65 -1 7 1 11.48 11.34 -7 -1 -1 14.85 19.15 1 7 -1 38.64 30.45 -1 7 1 38.44 29.68 -7 1 1 59.16 43.39 1 -1 7 35.25 30.18 -1 1 7 32.67 25.96 1 0 7 -1.57 6.41 0 1 7 43.09 36.41 0 7 1 34.42 24.68 1 7 0 27.55 21.23 -7 0 1 5.78 11 -7 -1 0 -29.15 26.03 -1 7 0 30.75 23.16 -1 7 0 36.51 27.04 -7 0 1 35.25 38.35 -7 1 0 -14.09 18.85 0 7 -1 17.66 19.08 -7 0 -1 31.51 18.32 0 -1 7 15.68 15.81 -1 0 7 27.9 25.19 1 1 7 12.87 18.98 -7 -1 1 2.56 7.51 -1 7 -1 19.92 19.72 1 7 1 28 20.29 7 1 1 37.22 24.55 -7 -1 1 12.64 7.48 -7 1 -1 -2.21 36.18 -1 -1 7 33.59 32.07 -2 7 2 53.21 33.69 -7 2 2 96.8 59.89 -1 2 7 6.71 14.65 -1 7 2 27.52 23.82 -1 7 2 29.09 21.41 -2 7 1 62.3 37.73 -7 1 2 100.18 58.22 -7 2 1 97.76 68.61 1 -7 2 19.27 18.77 -2 1 7 42.48 28.74 2 0 7 118.35 58.12 0 2 7 26.53 25.63 7 2 0 23.35 12.86 -7 0 2 28.76 18.15 -7 -2 0 104.77 52.71 0 -7 2 69.51 37.97 0 7 -2 32.98 28.02 0 7 2 10 13.8 0 7 2 53.42 29.26 -2 7 0 106.72 47.4 -2 7 0 41.62 26.63 2 7 0 72.18 37.96 -7 0 2 78.78 50.29 -7 2 0 109.72 70.15 0 -2 7 24.39 24.74 -2 0 7 41.84 30.96 7 2 1 62.15 29.43 2 1 7 28.92 17.79 1 2 7 5.23 11.88 -7 -1 2 28.54 28.21 -7 -2 1 79.97 48.33 -1 7 -2 67.51 38.14 7 1 2 47.46 30.3 1 7 2 48.67 28.56 2 7 1 44.54 30.42 -1 -2 7 40.11 34.19 -2 -1 7 36.51 28.85 -2 7 -1 102.23 43.99 2 2 7 -13.55 20.26 -7 -2 2 71.12 41.11 7 2 2 50.64 28.06 7 -1 3 85.22 46.16 -3 1 7 47.92 29.46 -1 7 3 48.14 30.72 -3 7 1 45.27 33.78 -7 1 3 54.4 39.88 1 -7 3 36.31 24.48 0 3 7 16.82 20.53 7 3 0 38.98 23.58 0 7 3 19.41 17.38 -3 0 7 67.17 34.94 0 7 3 48.85 27.62 -3 7 0 118.07 57.14 -7 0 3 20.08 23.27 0 -7 3 76.35 38.48 -3 0 7 48.83 28.99 1 3 7 54.34 38.94 7 3 1 9.68 12.36 1 7 3 46.35 28.36 1 7 3 7.56 10.75 -3 7 -1 43.79 40.14 -3 -1 7 27.4 21.9 -4 1 7 61.29 32.79 -7 1 4 82.09 46.51 -4 -1 7 56.9 36.37 -1 1 8 326.5 92.79 -1 8 0 304.84 83.57 -8 0 1 339.25 107.79 _iucr_refine_instructions_details ; TITL fjd-0906-11_a.res in Pm-3m fjd-0906-11.res created by SHELXL-2017/1 at 16:08:47 on 15-Jan-2019 REM Old TITL FJD-0906-11 in P-43m REM SHELXT solution in Pm-3m REM R1 0.200, Rweak 0.104, Alpha 0.129, Orientation as input REM Formula found by SHELXT: Cs3 Pb CELL 0.71073 6.337 6.337 6.337 90 90 90 ZERR 1 0.0002 0.0002 0.0002 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC I Cs Pb C UNIT 3 0.1 1 0.9 L.S. 100 PLAN 1 list 4 fmap 2 acta REM <olex2.extras> REM <HklSrc "%.\\FJD-0906-11.hkl"> REM </olex2.extras> WGHT 0.085000 FVAR 0.63681 PB01 3 0.500000 0.500000 0.500000 10.02083 0.02528 0.02528 = 0.02528 0.00000 0.00000 0.00000 I02 1 0.000000 0.500000 0.500000 10.06250 0.01542 0.12250 = 0.12250 0.00000 0.00000 0.00000 PART 1 C1 4 0.000000 0.000000 0.000000 10.01883 0.10339 0.10339 = 0.10339 0.00000 0.00000 0.00000 PART 0 PART 2 CS 2 0.000000 0.000000 0.000000 10.00283 0.16227 0.16227 = 0.16227 0.00000 0.00000 0.00000 HKLF 4 REM fjd-0906-11_a.res in Pm-3m REM R1 = 0.0611 for 79 Fo > 4sig(Fo) and 0.0611 for all 79 data REM 6 parameters refined using 0 restraints END WGHT 0.0850 0.0000 REM Highest difference peak 1.313, deepest hole -3.581, 1-sigma level 0.680 Q1 1 0.5000 0.3300 0.3300 10.25000 0.05 1.31 REM The information below was added by Olex2. REM REM R1 = 0.0611 for 79 Fo > 4sig(Fo) and 0.0611 for all 1383 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.31, deepest hole -3.58 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0611 REM R1_gt = 0.0611 REM wR_ref = 0.1302 REM GOOF = 1.242 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1383 REM Reflections_gt = 79 REM Parameters = n/a REM Hole = -3.58 REM Peak = 1.31 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' |
2樓2024-02-28 00:08:45
lawn2014
木蟲(chóng) (著名寫(xiě)手)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 7415.1
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- 在線: 308.6小時(shí)
- 蟲(chóng)號(hào): 760716
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2024-02-29 09:10:28
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