A pseudosymmetric triclinic modification of triphenyltin isopropylxanthate
Ng, Seik Weng; Rae, A. David; Acta Crystallographica Section C 56 (2000) e47–e48; doi:10.1107/S0108270100000457

data_2010667
_publ_section_title
;
 A pseudosymmetric triclinic modification of triphenyltin
 isopropylxanthate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e47
_journal_page_last               e48
_journal_paper_doi               10.1107/S0108270100000457
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn (C6 H5)3 (C4 H7 O S2)]'
_chemical_formula_moiety         'C22 H22 O S2 Sn'
_chemical_formula_sum            'C22 H22 O S2 Sn'
_chemical_formula_weight         485.21
_chemical_name_systematic
;
 iso-Propylxanthatotriphenyltin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Manual editing'
_cell_angle_alpha                100.346(9)
_cell_angle_beta                 93.422(7)
_cell_angle_gamma                97.605(7)
_cell_formula_units_Z            6
_cell_length_a                   10.3136(3)
_cell_length_b                   12.1240(10)
_cell_length_c                   27.139(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     3296.8(5)
_computing_cell_refinement       'CAD-4/PC (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_publication_material  'RAELS96 (Rae, 1996)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12299
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  .557
_exptl_absorpt_correction_T_min  .515
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'[North et al. (1968) in WinGX (Farrugia, 1997)]'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .43
_refine_diff_density_max         1.31
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'Part of TLX rigid body motions'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11586
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .3
_refine_ls_shift/su_mean         .05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^ + (0.04F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                8184
_reflns_number_total             11586
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qb0127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3297.0(6)
_cod_database_code               2010667