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zhengjuan

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注册: 2008-05-26

[交流] 新手请教一大堆CIF问题，请高手指点，感谢万分！

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
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.
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
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O1W
PLAT043_ALERT_1_A Check Reported Molecular Weight ................    117.72
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............       ?
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    50.08 Perc.
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..       ?
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...       ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...       ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...       ?
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as       geom
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as    mixed
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........       ?
--------------------------------------------------------------------------------Alert level B
CHEMS01_ALERT_1_B  The sum formula contains elements in the wrong order.
         H  precedes B
         Sequence must be C, H, then alphabetical.
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
         non-centrosymmetric structure, where ZMAX > 18
         sine(theta)/lambda             0.5595
         Proportion of unique data used 1.0000
         Ratio reflections to parameters 7.6190
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
         Calculated sin(theta_max)/wavelength = 0.5595
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
--------------------------------------------------------------------------------

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1楼 2008-11-30 21:50:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

级数收敛

应助: (幼儿园)
在线:
虫号: 648049

★
warlen(金币+1,VIP+0):欢迎常来！

1、找cif模板（iucr网站上就有）把大多数问号处补齐
2、收集衍射的角度不够，一般要到25°，此时theta/lambda约为0.6
3、衍射数相对参数来说太少，原因可能和2有关
4、SFAC里面填的元素种类次序不对，先C后H，再按照字母序
5、UNIT里面各元素个数不对
6、O1W没有加氢
7、可能有更高的伪对称操作？这条我不是太确定

[ Last edited by 级数收敛 on 2008-11-30 at 21:58 ]