Tris(triphenyltin)borate
Ferguson, George; Spalding, Trevor R.; O'Dowd, Anna T.; Acta Crystallographica Section C 51 (1995) 67–70; doi:10.1107/S0108270194010012

data_2010353
_publ_section_title
;
 Tris(triphenyltin)borate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              67
_journal_page_last               70
_journal_paper_doi               10.1107/S0108270194010012
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C54 H45 B O3 Sn3 '
_chemical_formula_structural     'B(O Sn Ph3)3'
_chemical_formula_sum            'C54 H45 B O3 Sn3'
_chemical_formula_weight         1108.8
_chemical_name_common            Tris(triphenyltin)borate
_chemical_name_systematic
;
Tris(triphenyltin)borate, B(OSnPh~3~)~3~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.022(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.866(2)
_cell_length_b                   14.9176(14)
_cell_length_c                   19.273(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      9.50
_cell_volume                     4801.6(11)
_computing_cell_refinement       'Enraf-Nonius DETTH, CELDIM'
_computing_data_collection       'Enraf-Nonius Cad4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10788
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  0.6629
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   'empirical,  3 \y scans, 4\% steps'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       16.E2(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6635
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.004
_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_all         0.047
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          6635
_reflns_number_total             10448
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ab1217.cif
_cod_data_source_block           94-58-trs9406
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        4801.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H45 B O3 Sn3 '
_cod_database_code               2010353