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²âÁ˸ö¾§Ì壬³öÏÖÁ˺ü¸¸ö´íÎó£¬ÎÒÒ²²»¶®¾§Ì徫ÐÞ·½ÃæµÄ֪ʶ£¬ÄÇλ´óÏÀ°ï°ïæ½â¾öһϣ¬¸Ð¼¤²»¾¡£¡£¡£¡ ÕâÊÇcheck CIFµÄ½á¹û£º Alert level A DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.977 Measured density = 0.000 SYMMG02_ALERT_1_A The _symmetry_equiv_pos_as_xyz values are inconsistent with the H-M symbol given From the CIF: _symmetry_equiv_pos_as_xyz x, y, z -x, y, -z+1/2 -x, -y, -z x, -y, z-1/2 These symops generate the Hall space group symbol -p_2yc From the CIF: _symmetry_space_group_name_H-M p-1 From the xyz: _symmetry_space_group_name_H-M p_1_2/c_1 ALERT 4 symops in cif, 2 symops generated ________________________________________ Alert level B SYMMS02_ALERT_1_B No unit-cell angle should be equal to 90 for a triclinic cell Cell 14.8138 6.4171 7.0081 Angles 90.0000 90.7950 90.0000 PLAT057_ALERT_3_B Correction for Absorption Required RT(exp) ... 1.25 PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as . mixed ________________________________________ Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.627 From the CIF: _exptl_absorpt_correction_T_max 0.785 PLAT120_ALERT_1_C Reported SPGR P-1 Inconsistent with Explicit P2/c PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C3 .. 6.80 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 ________________________________________ Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4 O1 -CD1 -O1 -C7 129.50 0.40 2.555 1.555 1.555 1.555 |
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