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5玫金币求助CIF问题.
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_diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 29.91 _reflns_number_total 1653 _reflns_number_gt 1467 _refine_ls_number_reflns 1653 _refine_ls_number_parameters 106 _refine_ls_number_restraints 3 _diffrn_measured_fraction_theta_max 0.951 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.470 _refine_diff_density_min -0.552 _refine_diff_density_rms 0.124 这是同一个CIF文件里的数据,请高手指点这里是不是有明显的错误?十分感谢!并奉上5 玫金币. |
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paopaomeng
铁杆木虫 (著名写手)
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2楼2009-03-09 07:56:14
3楼2009-03-09 08:06:28
paopaomeng
铁杆木虫 (著名写手)
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4楼2009-03-09 08:10:55
CheckCIF
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Alert level A SYMM001_ALERT_1_A _symmetry_cell_setting is missing 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 SYMM003_ALERT_1_A _symmetry_space_group_name_H-M is missing Space-group symbol, including unique axis. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 CELL003_ALERT_1_A _cell_measurement_reflns_used is missing Number of reflections used to measure unit cell. CELL004_ALERT_1_A _cell_measurement_theta_min is missing Minimum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 CELL005_ALERT_1_A _cell_measurement_theta_max is missing Maximum theta of reflections used to measure unit cell. The following tests will not be performed. CELLT_01 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing Diffractometer make and type. Replaces _diffrn_measurement_type. DIFF005_ALERT_1_A _diffrn_measurement_method is missing Mode of intensity measurement and scan. DIFF019_ALERT_1_A _diffrn_standards_number is missing Number of standards used in measurement. DIFF020_ALERT_1_A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? 这些A类错误可以通过填写消除吧!没有B类错误. |
5楼2009-03-09 08:59:26
zhaoyangqufu
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6楼2009-03-09 09:11:23
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