| 查看: 4362 | 回复: 14 | |||
| 【悬赏金币】回答本帖问题，作者爱情海1990将赠送您 100 个金币 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
爱情海1990铁杆木虫 (著名写手)
旺旺小科屌
|
[求助]
cif晶体解析出错，求指教已有2人参与
|
||
|
各位虫友，我根据文献通过精修得到了一个cif文件，可是在cif check 的时候出现错误（如下），我第一次接触这个，一头雾水，不知道怎么办，还请各位虫友施于援手啊！！！我同时上传了cif,求帮忙啊！！！不胜感激。 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 CELL002_ALERT_1_A _cell_formula_units_Z is missing Number of formulae per unit cell. The following tests will not be performed. ABSMU_01,CELLZ_01,DENSD_01 EXPT001_ALERT_1_A _exptl_crystal_density_diffrn is missing Density calculated from unit cell and contents (Mg m-3). The following tests will not be performed. DENSD_01,DENSX_01 DIFF001_ALERT_1_A _diffrn_radiation_type is missing The radiation type should contain one of the following * 'Cu K\a' * 'Mo K\a' * 'Ag K\a' * neutron * synchrotron The following tests will not be performed. ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01 DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing Radiation wavelength (A). The following tests will not be performed. RADNW_01,REFLT_03,REFNR_01,THETM_01 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 CELL006_ALERT_1_A _cell_measurement_temperature is missing Measurement temperature (K). The following tests will not be performed. CELLK_01 EXPT004_ALERT_1_A _exptl_absorpt_coefficient_mu is missing Linear absorption coefficient (mm-1). The following tests will not be performed. ABSMU_01,ABSTM_02 EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT009_ALERT_1_A No crystal dimensions have been given. The following tests will not be performed. CRYSS_01,CRYSS_02 EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match the min, mid and max definitions 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. DIFF007_ALERT_1_A _diffrn_reflns_number is missing Total number of reflections measured. The following tests will not be performed. REFLG_01,REFLT_01 REFL001_ALERT_1_A _reflns_number_total is missing Number of symmetry-independent reflections. The following tests will not be performed. REFLT_01,REFLT_02,REFLT_03,REFNR_01 REFL002_ALERT_1_A _reflns_number_gt is missing Number of reflections > sigma threshold. The following tests will not be performed. REFLG_01,REFLT_02 REFL004_ALERT_1_A _reflns_threshold_expression is missing Sigma expression for F, F2 or I threshold. The following tests will not be performed. REFLE_01 DIFF008_ALERT_1_A _diffrn_reflns_theta_max is missing Maximum theta of measured reflections. The following tests will not be performed REFLT_03,REFNR_01,THETM_01 DIFF013_ALERT_1_A _diffrn_reflns_limit_h_min is missing Minimum h index of measured data. The following tests will not be performed REFLL_01 DIFF014_ALERT_1_A _diffrn_reflns_limit_h_max is missing Maximum h index of measured data. The following tests will not be performed REFLL_01 DIFF015_ALERT_1_A _diffrn_reflns_limit_k_min is missing Minimum k index of measured data. The following tests will not be performed REFLL_01 DIFF016_ALERT_1_A _diffrn_reflns_limit_k_max is missing Maximum k index of measured data. The following tests will not be performed REFLL_01 DIFF017_ALERT_1_A _diffrn_reflns_limit_l_min is missing Minimum l index of measured data. The following tests will not be performed REFLL_01 DIFF018_ALERT_1_A _diffrn_reflns_limit_l_max is missing Maximum l index of measured data. The following tests will not be performed REFLL_01 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. REFI001_ALERT_1_A _refine_ls_structure_factor_coef is missing The structure factor coefficient should be one of the following * Inet * Fsqd * F The following tests will not be performed FCOEF_01 REFI003_ALERT_1_A _refine_ls_R_factor_gt is missing R factor of F for reflections > threshold. The following tests will not be performed RFACG_01 REFI005_ALERT_1_A _refine_ls_wR_factor_ref is missing R factor of coefficient for refinement reflections. The following tests will not be performed RFACR_01 REFI007_ALERT_1_A _refine_ls_goodness_of_fit_ref is missing Goodness of fit S for refinement reflections. The following tests will not be performed GOODF_01 REFI009_ALERT_1_A _refine_ls_number_reflns is missing Number of reflections used in refinement. The following test will not be performed REFNR_01 REFI010_ALERT_1_A _refine_ls_number_parameters is missing Number of parameters refined. The following tests will not be performed REFNR_01 REFI011_ALERT_1_A _refine_ls_weighting_scheme is missing The weighting scheme should be one of the following * sigma * calc The following tests will not be performed WEIGH_01 REFI015_ALERT_1_A _refine_ls_shift/su_max is missing Maximum shift/s.u. ratio after final refinement cycle. The following tests will not be performed SHFSU_01 REFI017_ALERT_1_A _refine_diff_density_max is missing Maximum value of final difference map (e A-3). The following tests will not be performed DIFMN_01,DIFMX_01,DIFMX_02 REFI018_ALERT_1_A _refine_diff_density_min is missing Minimum value of final difference map (e A-3). The following tests will not be performed DIFMN_01,DIFMN_02,DIFMN_03 GEOM006_ALERT_1_A _geom_angle_atom_site_label_2 is missing Label identifying the atom site 2. GEOM007_ALERT_1_A _geom_angle_atom_site_label_3 is missing Label identifying the atom site 3. 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 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.000 Why? PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by .. 2724.25 Check PLAT044_ALERT_1_A Calculated and Reported Density Dx Differ by .. 1.0961 Check PLAT050_ALERT_1_A Absorption Coefficient mu Not Given ............ Please Do ! PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) .. 0.00 Check PLAT091_ALERT_1_A No Wavelength Found in CIF - 0.71073 Ang Assumed Please Check 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 ! PLAT197_ALERT_1_A Missing _cell_measurement_temperature Datum .... Please Add PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature Datum .... Please Add PLAT224_ALERT_1_A Ueq(Rep) and Ueq(Calc) Differ by -0.027 Ang**2 Tb141 Chec And 182 other PLAT224 Alerts More ...PLAT241_ALERT_2_A High 'MainMol' Ueq as Compared to Neighbors of C27 Check And 3 other PLAT241 Alerts More ...PLAT260_ALERT_2_A Large Average Ueq of Residue Including TB1# 0.484 Check PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info PLAT880_ALERT_1_A N0 datum for _diffrn_reflns_number ............. Please Do ! PLAT881_ALERT_1_A No Datum for _diffrn_reflns_av_R_equivalents ... Please Do ! Alert level B PLAT025_ALERT_1_B Hmin..Lmax Data Incomplete or Missing .......... Please Check PLAT213_ALERT_2_B Atom C36 has ADP max/min Ratio ..... 4.2 oblate And 13 other PLAT213 Alerts More ...PLAT220_ALERT_2_B Non-Solvent Resd 1 O Ueq(max)/Ueq(min) Range 9.3 Ratio PLAT241_ALERT_2_B High 'MainMol' Ueq as Compared to Neighbors of O30 Check And 18 other PLAT241 Alerts More ...PLAT242_ALERT_2_B Low 'MainMol' Ueq as Compared to Neighbors of C20 Check And 5 other PLAT242 Alerts More ...PLAT374_ALERT_2_B Long N - N Bond N172 - N178 . 1.67 Ang. PLAT374_ALERT_2_B Long N - N Bond N175 - N181_d . 1.67 Ang. Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as Not Given PLAT034_ALERT_1_C No Flack Parameter Given. Z > Si, NonCentro .... Please Do ! PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing .............. 0.00000 Ang. PLAT142_ALERT_4_C s.u. on b - Axis Small or Missing .............. 0.00000 Ang. PLAT143_ALERT_4_C s.u. on c - Axis Small or Missing .............. 0.00000 Ang. PLAT144_ALERT_4_C s.u. on alpha Small or Missing .............. 0.0000 Degree PLAT145_ALERT_4_C s.u. on beta Small or Missing .............. 0.0000 Degree PLAT146_ALERT_4_C s.u. on gamma Small or Missing .............. 0.0000 Degree PLAT151_ALERT_1_C No s.u. (esd) Given on Volume .................. Please Do ! PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... Please Do ! PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for . O1 Check And 193 other PLAT161 Alerts More ...PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for . O1 Check And 193 other PLAT162 Alerts More ...PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for . O1 Check And 193 other PLAT163 Alerts More ...PLAT213_ALERT_2_C Atom O30 has ADP max/min Ratio ..... 3.4 prolat And 44 other PLAT213 Alerts More ...PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O1 . 6 Check And 182 other PLAT218 Alerts More ...PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O2 Check And 2 other PLAT241 Alerts More ...PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.7 Note Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do ! PLAT040_ALERT_1_G No H-atoms in this Carbon Containing Compound .. Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.00 Check PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with P1 Check PLAT111_ALERT_2_G ADDSYM Detects New (Pseudo) Centre of Symmetry . 91 %Fit PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space Group P-1 Check PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0. Degree PLAT300_ALERT_4_G Atom Site Occupancy of Tb141 Constrained at 0.33 Check And 5 other PLAT300 Alerts More ...PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 1% Note PLAT395_ALERT_2_G Deviating X-O-Y Angle From 120 for O84 42.2 Degree PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 3 Note PLAT773_ALERT_2_G Check long C-C Bond in CIF: C5 --C8 1.71 Ang. And 5 other PLAT773 Alerts More ...PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found Please Check PLAT882_ALERT_1_G No Datum for _diffrn_reflns_av_unetI/netI ...... Please Do ! PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found Please Check PLAT986_ALERT_1_G No non-zero f' Anomalous Scattering Values Found Please Check 245 ALERT level A = Most likely a serious problem - resolve or explain 43 ALERT level B = A potentially serious problem, consider carefully 824 ALERT level C = Check. Ensure it is not caused by an omission or oversight 27 ALERT level G = General information/check it is not something unexpected 248 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 107 ALERT type 2 Indicator that the structure model may be wrong or deficient 185 ALERT type 3 Indicator that the structure quality may be low 596 ALERT type 4 Improvement, methodology, query or suggestion 3 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. PUBL016_ALERT_1_A Details of the refinement are missing. e.g. _publ_section_exptl_refinement _computing_data_collection _computing_cell_refinement , etc. ATOM001_ALERT_1_A _atom_type_scat_source is missing Reference to scattering factors applied. Alert level G PUBL017_ALERT_1_G The _publ_section_references section is missing or empty. 9 ALERT level A = Data missing that is essential or data in wrong format 1 ALERT level G = General alerts. Data that may be required is missing Publication of your CIF You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process. # start Validation Reply Form _vrf_PUBL004_GLOBAL ; PROBLEM: The contact author's name and address are missing, RESPONSE: ... ; _vrf_PUBL005_GLOBAL ; PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and RESPONSE: ... ; _vrf_PUBL006_GLOBAL ; PROBLEM: _publ_requested_journal is missing RESPONSE: ... ; _vrf_PUBL008_GLOBAL ; PROBLEM: _publ_section_title is missing. Title of paper. RESPONSE: ... ; _vrf_PUBL009_GLOBAL ; PROBLEM: _publ_author_name is missing. List of author(s) name(s). RESPONSE: ... ; _vrf_PUBL010_GLOBAL ; PROBLEM: _publ_author_address is missing. Author(s) address(es). RESPONSE: ... ; _vrf_PUBL012_GLOBAL ; PROBLEM: _publ_section_abstract is missing. RESPONSE: ... ; _vrf_PUBL016_GLOBAL ; PROBLEM: Details of the refinement are missing. RESPONSE: ... ; _vrf_ATOM001_GLOBAL ; PROBLEM: _atom_type_scat_source is missing RESPONSE: ... ; _vrf_SYMM001_p6m_3 ; PROBLEM: _symmetry_cell_setting is missing RESPONSE: ... ; _vrf_CELL002_p6m_3 ; PROBLEM: _cell_formula_units_Z is missing RESPONSE: ... ; _vrf_EXPT001_p6m_3 ; PROBLEM: _exptl_crystal_density_diffrn is missing RESPONSE: ... ; _vrf_DIFF001_p6m_3 ; PROBLEM: _diffrn_radiation_type is missing RESPONSE: ... ; _vrf_DIFF002_p6m_3 ; PROBLEM: _diffrn_radiation_wavelength is missing RESPONSE: ... ; _vrf_CELL003_p6m_3 ; PROBLEM: _cell_measurement_reflns_used is missing RESPONSE: ... ; _vrf_CELL004_p6m_3 ; PROBLEM: _cell_measurement_theta_min is missing RESPONSE: ... ; _vrf_CELL005_p6m_3 ; PROBLEM: _cell_measurement_theta_max is missing RESPONSE: ... ; _vrf_CELL006_p6m_3 ; PROBLEM: _cell_measurement_temperature is missing RESPONSE: ... ; _vrf_EXPT004_p6m_3 ; PROBLEM: _exptl_absorpt_coefficient_mu is missing RESPONSE: ... ; _vrf_EXPT005_p6m_3 ; PROBLEM: _exptl_crystal_description is missing RESPONSE: ... ; _vrf_EXPT009_p6m_3 ; PROBLEM: No crystal dimensions have been given. RESPONSE: ... ; _vrf_EXPT108_p6m_3 ; PROBLEM: The magnitudes of the crystal dimensions do not RESPONSE: ... ; _vrf_EXPT010_p6m_3 ; PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing RESPONSE: ... ; _vrf_DIFF003_p6m_3 ; PROBLEM: _diffrn_measurement_device_type is missing RESPONSE: ... ; _vrf_DIFF005_p6m_3 ; PROBLEM: _diffrn_measurement_method is missing RESPONSE: ... ; _vrf_DIFF007_p6m_3 ; PROBLEM: _diffrn_reflns_number is missing RESPONSE: ... ; _vrf_REFL001_p6m_3 ; PROBLEM: _reflns_number_total is missing RESPONSE: ... ; _vrf_REFL002_p6m_3 ; PROBLEM: _reflns_number_gt is missing RESPONSE: ... ; _vrf_REFL004_p6m_3 ; PROBLEM: _reflns_threshold_expression is missing RESPONSE: ... ; _vrf_DIFF008_p6m_3 ; PROBLEM: _diffrn_reflns_theta_max is missing RESPONSE: ... ; _vrf_DIFF013_p6m_3 ; PROBLEM: _diffrn_reflns_limit_h_min is missing RESPONSE: ... ; _vrf_DIFF014_p6m_3 ; PROBLEM: _diffrn_reflns_limit_h_max is missing RESPONSE: ... ; _vrf_DIFF015_p6m_3 ; PROBLEM: _diffrn_reflns_limit_k_min is missing RESPONSE: ... ; _vrf_DIFF016_p6m_3 ; PROBLEM: _diffrn_reflns_limit_k_max is missing RESPONSE: ... ; _vrf_DIFF017_p6m_3 ; PROBLEM: _diffrn_reflns_limit_l_min is missing RESPONSE: ... ; _vrf_DIFF018_p6m_3 ; PROBLEM: _diffrn_reflns_limit_l_max is missing RESPONSE: ... ; _vrf_DIFF019_p6m_3 ; PROBLEM: _diffrn_standards_number is missing RESPONSE: ... ; _vrf_DIFF020_p6m_3 ; PROBLEM: _diffrn_standards_interval_count and RESPONSE: ... ; _vrf_DIFF022_p6m_3 ; PROBLEM: _diffrn_standards_decay_% is missing RESPONSE: ... ; _vrf_REFI001_p6m_3 ; PROBLEM: _refine_ls_structure_factor_coef is missing RESPONSE: ... ; _vrf_REFI003_p6m_3 ; PROBLEM: _refine_ls_R_factor_gt is missing RESPONSE: ... ; _vrf_REFI005_p6m_3 ; PROBLEM: _refine_ls_wR_factor_ref is missing RESPONSE: ... ; _vrf_REFI007_p6m_3 ; PROBLEM: _refine_ls_goodness_of_fit_ref is missing RESPONSE: ... ; _vrf_REFI009_p6m_3 ; PROBLEM: _refine_ls_number_reflns is missing RESPONSE: ... ; _vrf_REFI010_p6m_3 ; PROBLEM: _refine_ls_number_parameters is missing RESPONSE: ... ; _vrf_REFI011_p6m_3 ; PROBLEM: _refine_ls_weighting_scheme is missing RESPONSE: ... ; _vrf_REFI015_p6m_3 ; PROBLEM: _refine_ls_shift/su_max is missing RESPONSE: ... ; _vrf_REFI017_p6m_3 ; PROBLEM: _refine_diff_density_max is missing RESPONSE: ... ; _vrf_REFI018_p6m_3 ; PROBLEM: _refine_diff_density_min is missing RESPONSE: ... ; _vrf_GEOM006_p6m_3 ; PROBLEM: _geom_angle_atom_site_label_2 is missing RESPONSE: ... ; _vrf_GEOM007_p6m_3 ; PROBLEM: _geom_angle_atom_site_label_3 is missing RESPONSE: ... ; _vrf_ABSTY01_p6m_3 ; PROBLEM: The absorption correction should be one of the following RESPONSE: ... ; _vrf_PLAT029_p6m_3 ; PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.000 Why? RESPONSE: ... ; _vrf_PLAT043_p6m_3 ; PROBLEM: Calculated and Reported Mol. Weight Differ by .. 2724.25 Check RESPONSE: ... ; _vrf_PLAT044_p6m_3 ; PROBLEM: Calculated and Reported Density Dx Differ by .. 1.0961 Check RESPONSE: ... ; _vrf_PLAT050_p6m_3 ; PROBLEM: Absorption Coefficient mu Not Given ............ Please Do ! RESPONSE: ... ; _vrf_PLAT086_p6m_3 ; PROBLEM: Unsatisfactory S Value (Too Low or Not Given) .. 0.00 Check RESPONSE: ... ; _vrf_PLAT091_p6m_3 ; PROBLEM: No Wavelength Found in CIF - 0.71073 Ang Assumed Please Check RESPONSE: ... ; _vrf_PLAT183_p6m_3 ; PROBLEM: Missing _cell_measurement_reflns_used Value .... Please Do ! RESPONSE: ... ; _vrf_PLAT184_p6m_3 ; PROBLEM: Missing _cell_measurement_theta_min Value ...... Please Do ! RESPONSE: ... ; _vrf_PLAT185_p6m_3 ; PROBLEM: Missing _cell_measurement_theta_max Value ...... Please Do ! RESPONSE: ... ; _vrf_PLAT197_p6m_3 ; PROBLEM: Missing _cell_measurement_temperature Datum .... Please Add RESPONSE: ... ; _vrf_PLAT198_p6m_3 ; PROBLEM: Missing _diffrn_ambient_temperature Datum .... Please Add RESPONSE: ... ; _vrf_PLAT224_p6m_3 ; PROBLEM: Ueq(Rep) and Ueq(Calc) Differ by -0.027 Ang**2 Tb141 Chec RESPONSE: ... ; _vrf_PLAT241_p6m_3 ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C27 Check RESPONSE: ... ; _vrf_PLAT260_p6m_3 ; PROBLEM: Large Average Ueq of Residue Including TB1# 0.484 Check RESPONSE: ... ; _vrf_PLAT602_p6m_3 ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info RESPONSE: ... ; _vrf_PLAT880_p6m_3 ; PROBLEM: N0 datum for _diffrn_reflns_number ............. Please Do ! RESPONSE: ... ; _vrf_PLAT881_p6m_3 ; PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ... Please Do ! RESPONSE: ... ; # end Validation Reply Form |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：libolin3@tal.com - 附件 1 : PCN-223_Tb.cif
2018-09-30 10:15:40, 33.3 K
» 猜你喜欢
求助MIL-125(Ti)的CIF 文件
已经有1人回复
-
美国 Tufts University, Yu Zhang课题组博士后招聘（金属有机/无机合成及催化）
已经有10人回复
-
无机化学论文润色/翻译怎么收费?
已经有259人回复
-
中原工学院邵志超副教授课题组招收调剂生2名
已经有0人回复
-
我校 有两个085601 材料工程调剂名额
已经有0人回复
-
求博导推荐和带走
已经有1人回复
-
求助下载两个cif文件，ccdc：2193452，2307399
已经有0人回复
-
深圳信息职业技术学院2024年外籍教师招聘公告
已经有0人回复
-
20金币求助CIF文件
已经有0人回复
-
请教，Diamond能不能测任意两个化学键的夹角？
已经有1人回复
-
50金币帮忙下载间苯二甲酸分子的晶体cif文件和CCDC号
已经有1人回复
|
你把峰左移下，看峰能不能对上，单晶是低温测的，你的xrd应该是常温测的，可能有影响，另外你搭建的cif里面结构问题也很多，如果能对上，但是结构不合理。 发自小木虫Android客户端 |
13楼2018-10-03 06:50:18
2楼2018-09-30 10:34:40
爱情海1990
铁杆木虫 (著名写手)
旺旺小科屌
- 应助: 7 (幼儿园)
- 金币: 6400.7
- 散金: 1928
- 红花: 6
- 帖子: 1538
- 在线: 321.8小时
- 虫号: 1682438
- 注册: 2012-03-11
- 性别: GG
- 专业: 生化分析及生物传感
3楼2018-09-30 11:23:21
匿名
用户注销 (知名作家)
精修问题可私信
- CMEI: 2
- 应助: 2712 (讲师)
- 贵宾: 0.836
- 金币: 38253.9
- 散金: 1800
- 红花: 400
- 帖子: 5825
- 在线: 1932.4小时
- 虫号: 0
- 注册: 2008-10-05
- 性别: GG
- 专业: 药物分析
- 管辖: 晶体
4楼2018-09-30 11:30:52
20