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花花821新蟲(chóng) (初入文壇)
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[求助]
解析結(jié)構(gòu)后，checkcif出現(xiàn)這種問(wèn)題
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The cell setting should be one of the following * triclinic * monoclinic * orthorhombic * tetragonal * rhombohedral * trigonal * hexagonal * cubic The following tests will not be performed. SYMMS_01,SYMMS_02 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.241 Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.24 Why ? PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ Please Do ! PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used Value .... Please Do ! PLAT184_ALERT_1_A Missing _cell_measurement_theta_min Value ...... Please Do ! PLAT185_ALERT_1_A Missing _cell_measurement_theta_max Value ...... Please Do ! PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ................... 0.38 Report PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 6.93 eA-3 PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 --C1 . 9.0 s.u. And 7 other PLAT230 Alerts More ...PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of C19 Check And 4 other PLAT241 Alerts More ...PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of N4 Check And 3 other PLAT242 Alerts Less ... PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of N5 Check PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of N7 Check PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of N8 Check |
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