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lawn2014

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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
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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
-5 -3 -3 72.63 40.79
5 3 -3 42.14 24.73
3 5 -3 57.43 33.42
-3 3 5 48.77 28.66
-3 5 3 108.74 44.86
-5 3 3 68.92 39.84
3 -5 3 76.8 36.88
3 -3 5 71.55 36.06
5 -2 3 114.11 46.99
5 -3 2 182.74 55.41
2 5 -3 69.87 32.72
3 5 -2 144.46 52.7
-3 -2 -5 67.33 33
-2 -3 -5 72.68 29.84
-5 -2 -3 144.62 52.7
-5 -3 -2 198.61 62.04
-2 3 5 177.26 51.7
-2 5 3 169.34 36.17
-3 2 5 116.72 40.1
-2 5 3 136.97 45.3
-3 5 2 117.89 46.35
-5 2 3 176.77 56.27
-5 3 2 221.25 70.36
5 2 -3 52.19 25.06
5 3 -2 77.62 32.5
2 -5 3 120.77 44.48
3 -5 2 189.84 49.14
2 -3 5 116.68 48.01
3 -2 5 209.14 67.81
3 -1 5 23.09 21.33
-1 3 5 34.58 21.74
5 -1 3 0.16 11.99
5 -3 1 41.34 24.21
-1 5 3 49.29 19
-5 -1 -3 41.1 31.63
5 1 -3 18.57 11.13
1 -5 3 79.11 35.05
-5 -3 -1 56.32 32.38
5 3 -1 37.99 21.04
-3 5 1 61.76 22.04
-3 1 5 47.53 21.95
-1 5 3 26 18.39
-3 5 1 31.77 24.27
-5 1 3 32.49 27.65
3 5 -1 29.84 19.96
1 5 -3 21.38 17.56
-5 3 1 40.78 30.91
1 -3 5 57.6 33.53
-3 1 5 38.29 21.29
3 -5 1 31.65 17.29
3 0 5 164.78 61.91
0 3 5 72.55 34.61
0 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'

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2樓: Originally posted by rlafite at 2024-02-28 00:08:45
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cam ...

可以把cif文件發(fā)給我嗎？郵箱已經(jīng)給你啦

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