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ycheng1银虫 (正式写手)
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【求助】请教cif的A类错误已有1人参与
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请教各位大侠：我检查的cif中出现的错误，应该怎么解决啊，（鄙人刚接触晶体，对这些还很模糊，不知道怎么解决，请各位帮帮忙） Alert level A PLAT761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? --------------------------------------------------------------------------------Alert level B SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a rhombohedral cell Cell 16.4547 16.4547 27.7701 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B Cell angles alpha and gamma should be equal for a rhombohedral cell Cell 16.4547 16.4547 27.7701 Angles 90.0000 90.0000 120.0000 SYMMS02_ALERT_1_B All angles should not be 90 for a rhombohedral cell Cell 16.4547 16.4547 27.7701 Angles 90.0000 90.0000 120.0000 PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 -- Cu1 .. 19.46 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 -- Cu2 .. 32.28 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 -- Cu1_b .. 32.20 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I2 -- Cu1 .. 82.79 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I3 -- Cu2 .. 25.67 su --------------------------------------------------------------------------------Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.87 From the CIF: _diffrn_reflns_theta_full 27.87 From the CIF: _reflns_number_total 1650 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1737 Completeness (_total/calc) 94.99% PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Cu1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for I1 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? --------------------------------------------------------------------------------Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.32 Ratio -------------------------------------------------------------------------------- 2 ALERT level A = In general: serious problem 9 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check -------------------------------------------------------------------------------- checkCIF publication errors --------------------------------------------------------------------------------Alert level A PUBL004_ALERT_1_A The contact author's name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. 'Acta Crystallographica Section C' PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English. --------------------------------------------------------------------------------Alert level G PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is missing. This is required for a full paper submission (but is optional for an electronic paper). PUBL017_ALERT_1_G The _publ_section_references section is missing or empty. -------------------------------------------------------------------------------- 7 ALERT level A = Data missing that is essential or data in wrong format 2 ALERT level G = General alerts. Data that may be required is missing |
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2楼2010-04-04 21:55:36