24小时热门版块排行榜

返回列表

当前主题已经存档。

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 ycheng1 的 20 个金币

ycheng1

银虫 (正式写手)

应助: 0 (幼儿园)
金币: 429.5
散金: 32
帖子: 302
在线: 48.9小时
虫号: 383509
注册: 2007-05-26
性别: GG
专业: 配位化学

[交流] 【求助】请教cif的A类错误已有1人参与

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

回复此楼