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wgfz1979

铜虫 (正式写手)

应助: 3 (幼儿园)
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虫号: 549156
注册: 2008-04-20
性别: GG
专业: 配位化学

[交流] CIF check 求助!

--------------------------------------------------------------------------
CIF文件部分内容:
_chemical_name_systematic
;
?
;
_chemical_name_common          ?
_chemical_melting_point          ?
_chemical_formula_moiety       ?
_chemical_formula_sum
'C14 H10 O6 S2'
_chemical_formula_weight       338.34
_symmetry_cell_setting          Orthorhombic
_symmetry_space_group_name_H-M P2(1)2(1)2(1)
_symmetry_space_group_name_Hall P2ac2ab

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.3065(6)
_cell_length_b                   11.1657(13)
_cell_length_c                   23.906(2)
_cell_angle_alpha                90.00
_cell_angle_beta                90.00
_cell_angle_gamma                90.00
_cell_volume                   1416.5(3)
_cell_formula_units_Z          4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2489
_cell_measurement_theta_min    2.498
_cell_measurement_theta_max    25.478

_exptl_crystal_description       needle
_exptl_crystal_colour          yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas    none
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9095
_exptl_absorpt_correction_T_max 0.9458
_exptl_absorpt_process_details '(SADABS; Bruker, 1999)'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature    298(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       0
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       0
_diffrn_reflns_number          6436
_diffrn_reflns_av_R_equivalents 0.0428
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min       1.70
_diffrn_reflns_theta_max       25.01
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full             25.01
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             2502
_reflns_number_gt                2060
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.9647P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.49(13)
_refine_ls_number_reflns       2502
_refine_ls_number_parameters    199
_refine_ls_number_restraints    0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt          0.0449
_refine_ls_wR_factor_ref       0.1028
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_restrained_S_all    1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean       0.000
_refine_diff_density_max 0.401
_refine_diff_density_min -0.283
_refine_diff_density_rms 0.057

  Check出来的2个问题
--------------------------------------------------------------------------------------------
1.

REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the
         _publ_section_exptl_refinement section of the submitted CIF.
         From the CIF: _diffrn_reflns_theta_max          25.01
         From the CIF: _reflns_number_total             2502
         Count of symmetry unique reflns       1495
         Completeness (_total/calc)          167.36%
--------------------------------------------------------------------------------------------
2.
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .       ?

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请问这个该怎么修改呢?谢谢了!

[ Last edited by wgfz1979 on 2009-6-11 at 15:41 ]

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