Bis(triphenylstannyl)borate toluene solvate
Coles, Simon J.; Hibbs, David E.; Hursthouse, Michael B.; Beckett, Michael A.; Owen, Paul; Varma, K. Sukumar; Acta Crystallographica Section E 58 (2002) m65–m67; doi:10.1107/S1600536802001642

data_2200855
_publ_section_title
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 Bis(triphenylstannyl)borate toluene solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m65
_journal_page_last               m67
_journal_paper_doi               10.1107/S1600536802001642
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn3 (C6 H5)6 (B H O3)], C7 H8'
_chemical_formula_moiety         'C36 H31 B O3 Sn2, C7 H8'
_chemical_formula_sum            'C43 H39 B O3 Sn2'
_chemical_formula_weight         851.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.344(3)
_cell_length_b                   19.129(6)
_cell_length_c                   22.252(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      1.91
_cell_volume                     7678(3)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'Nonius FAST TV area-detector'
_diffrn_measurement_method       '\f and \w scans (Darr et al, 1993)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0611
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14161
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  .900
_exptl_absorpt_correction_T_min  .795
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .08
_refine_diff_density_max         .873
_refine_diff_density_min         -.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      .88
_refine_ls_R_factor_gt           .0326
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.029P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0717
_refine_ls_wR_factor_ref         .0780
_reflns_number_gt                3152
_reflns_number_total             5411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6144.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200855
_cod_database_fobs_code          2200855