Exopolyhedral Cyclized Platinaundecaboranes: [(PPh~3~)(PhCOS)PtB~10~H~11~].0.5CH~2~Cl~2~
Chun-Hua Hu; Jian-Min Dou; Jie Sun; Hai-Jun Yao; Jing-De Wei; Ruo-Shui Jin; Pei-Ju Zheng; Acta Crystallographica Section C 54 (1998) 1089–1091; doi:10.1107/S010827019800290X

data_2007497
_publ_section_title
;
 Exopolyhedral Cyclized Platinaundecaboranes:
 [(PPh~3~)(PhCOS)PtB~10~H~11~].0.5CH~2~Cl~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1089
_journal_page_last               1091
_journal_paper_doi               10.1107/S010827019800290X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C25 H31 B10 O P Pt S, 0.5C H2 Cl2'
_chemical_formula_moiety         'C25 H31 B10 Pt O P S.0.5(C H2 Cl2)'
_chemical_formula_sum            'C25.5 H32 B10 Cl O P Pt S'
_chemical_formula_weight         756.18
_chemical_name_systematic
;
 [7,11- or 7,8-(\m-thiobenzoate-S:O)-7-(triphenylphosphine-P)-8,9:10,11-di-
 \mH-7-platina-nido-undecaborane] 0.5-dichloromethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.642(2)
_cell_length_b                   33.225(3)
_cell_length_c                   16.312(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      7.1
_cell_volume                     6300(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1994b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.738
_diffrn_measured_fraction_theta_max 0.738
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.181
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '2.76 e \%A^-3^ (1.16\%A from Pt7B)'
_refine_diff_density_min         '-2.37 e \%A^-3^ (1.38\%A from Pt7A)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.036P)^2^+599.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.258
_reflns_number_gt                6157
_reflns_number_total             8346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1188.cif
_cod_data_source_block           bm1188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.036P)^2^+599.5P] 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^)+(0.036P)^2^+599.5P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25.5 H32 B10 Pt1 O1 P1 S1 Cl1'
_cod_database_code               2007497