Triphenylstibine Dihydroxide
Pankaj, S.; Rosas, N.; Espinosa-Pérez, G.; Cabrera, A.; Acta Crystallographica Section C 52 (1996) 889–891; doi:10.1107/S0108270195013898

data_2004722
_publ_section_title
;
 Triphenylstibine Dihydroxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               891
_journal_paper_doi               10.1107/S0108270195013898
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sb (O H)2 (C6 H5)3]'
_chemical_formula_moiety         'C18 H17 O2 Sb'
_chemical_formula_sum            'C18 H17 O2 Sb'
_chemical_formula_weight         387.1
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 129.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.497(2)
_cell_length_b                   9.208(2)
_cell_length_c                   18.012(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.40
_cell_measurement_theta_min      5.23
_cell_volume                     3249.9(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3807
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5.17
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_type
'empirical via \y scans (XEMP; Siemens, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_hydrogen_treatment    'H atoms riding, U = 0.08\%A^2^'
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1810
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0673
_reflns_number_observed          1810
_reflns_number_total             3729
_reflns_observed_criterion       '> 4\s(F)'
_cod_data_source_file            fg1062.cif
_cod_data_source_block           fg1062
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0008F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3249.7(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2004722