An <i>exo</i>-polyhedral bicyclic 11-vertex <i>closo</i>-ruthenaborane: [(PPh~3~)(CH~3~COS)~2~RuB~10~H~8~]
Nie, Yong; Hu, Chun-Hua; Sun, Jie; Jin, Ruo-Shui; Zheng, Pei-Ju; Acta Crystallographica Section C 55 (1999) 1224–1226; doi:10.1107/S010827019900462X

data_2008772
_publ_section_title
;
 An <i>exo</i>-polyhedral bicyclic 11-vertex
 <i>closo</i>-ruthenaborane: [(PPh~3~)(CH~3~COS)~2~RuB~10~H~8~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1224
_journal_page_last               1226
_journal_paper_doi               10.1107/S010827019900462X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru (C4 H14 B10 O2 S2) (C18 H15 P1)]'
_chemical_formula_moiety         'C22 H29 B10 O2 P Ru S2'
_chemical_formula_sum            'C22 H29 B10 O2 P Ru S2'
_chemical_formula_weight         629.71
_chemical_name_systematic
; 1,2:1,3-di(\m-thioacetato-S:O)-1-(triphenylphosphine-P)-1-ruthena-
closo-undecaborane
;
_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                 95.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.441(4)
_cell_length_b                   21.879(7)
_cell_length_c                   15.561(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      7.3
_cell_volume                     2859.5(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'PROCESS in TEXSAN (Molecular Structure Corporation, 1992)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.372
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+17.9297P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.167
_reflns_number_gt                3710
_reflns_number_total             5010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1533.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^)+(0.0567P)^2^+17.9297P] 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^)+(0.0567P)^2^+17.9297P] 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_database_code               2008772