An Exopolyhedral Cyclized Platinaundecaborane: [(PPh~3~)(PhCOS)PtB~10~H~9~(PPh~3~)].1.5CHCl~3~
Chun-Hua Hu; Jian-Min Dou; Hai-Jun Yao; Jing-De Wei; Ruo-Shui Jin; Jie Sun; Pei-Ju Zheng; Acta Crystallographica Section C 54 (1998) 1835–1837; doi:10.1107/S0108270198010452

data_2007905
_publ_section_title
;
 An Exopolyhedral Cyclized Platinaundecaborane:
 [(PPh~3~)(PhCOS)PtB~10~H~9~(PPh~3~)].1.5CHCl~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1835
_journal_page_last               1837
_journal_paper_doi               10.1107/S0108270198010452
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C43 H44 B10 O P2 Pt S, 1.5C H Cl3'
_chemical_formula_moiety         'C43 H44 B10 Pt O P2 S.1.5(C H Cl3)'
_chemical_formula_sum            'C44.5 H45.5 B10 Cl4.5 O P2 Pt S'
_chemical_formula_weight         1153.0
_chemical_name_systematic
;
7,11-(\m-thiobenzoate-S:O)-7,10-di(triphenylphosphine-P)-8,9-di-\mH-
7-platina-nido-undecaborane-chloroform (1/1.5)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.851(5)
_cell_length_b                   11.615(2)
_cell_length_c                   19.992(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      9.1
_cell_volume                     5320.7(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1994)'
_computing_data_reduction
;TEXSAN (Molecular Structure Corporation,
1994)
;
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.416
_diffrn_measured_fraction_theta_max 0.416
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '1.576 (1 \%A from Pt)'
_refine_diff_density_min         -0.923
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4606
_reflns_number_total             5203
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cf1268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0745P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5320.7(17)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C44.50 H45.50 B10 Cl4.50 O P2 Pt S'
_cod_database_code               2007905