[1,1,2,2-(CO)~4~-1,2-μ-(CO)-4,11-(SMe~2~)~2~-<i>closo</i>-1,2-Co~2~B~10~H~8~]
Londesborough, Michael G.S.; Bould, Jonathan; Holub, Josef; Kennedy, John D.; Thornton-Pett, Mark; Štíbr, Bohumil; Acta Crystallographica Section C 56 (2000) 1423–1424; doi:10.1107/S0108270100012282

data_2011588
_publ_section_title
'[1,1,2,2-(CO)~4~-1,2-\m-(CO)-4,11-(SMe~2~)~2~-<i>closo</i>-1,2-Co~2~B~10~H~8~]'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1423
_journal_page_last               1424
_journal_paper_doi               10.1107/S0108270100012282
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co2 (C4 H20 B10 S2 )(CO)5 ]'
_chemical_formula_moiety         'C9 H20 B10 Co2 O5 S2'
_chemical_formula_sum            'C9 H20 B10 Co2 O5 S2'
_chemical_formula_weight         498.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2978(2)
_cell_length_b                   10.9183(2)
_cell_length_c                   30.5900(5)
_cell_measurement_reflns_used    52070
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     4107.35(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type
;
Nonius KappaCCD area detector diffractometer
;
_diffrn_measurement_method
;
Standard procedure using manufacturer's proprietary software (Nonius,
1999)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0768
_diffrn_reflns_av_sigmaI/netI    .0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            48902
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  .7702
_exptl_absorpt_correction_T_min  .6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         .354
_refine_diff_density_min         -.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0517
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0223P)^2^+2.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0613
_reflns_number_gt                3276
_reflns_number_total             4029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2011588