The preparation and characterisation of monomeric and linked metal carbonyl clusters containing the closo-Si2Co4 pseudo-octahedral core
Evans, Cameron; Harfoot, Gwion J.; Scott McIndoe, J.; John McAdam, C.; Mackay, Kenneth M.; Nicholson, Brian K.; Robinson, Brian H.; Van Tiel, Martin L.; Journal of the Chemical Society, Dalton Transactions  (2002) 4678–; doi:10.1039/b208374b

data_7012181
_publ_section_title
;
 The preparation and characterisation of monomeric and linked metal
 carbonyl clusters containing the closo-Si2Co4 pseudo-octahedral core
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4678
_journal_paper_doi               10.1039/b208374b
_journal_year                    2002
_chemical_formula_moiety         'C40 H14 Co8 Si4 O22, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H17 Cl3 Co8 O22 Si4'
_chemical_formula_weight         1557.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.340(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.323(4)
_cell_length_b                   18.192(7)
_cell_length_c                   16.890(7)
_cell_measurement_temperature    158(2)
_cell_volume                     2787(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34955
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11041
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                6524
_reflns_number_total             11041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208374b.txt
_cod_data_source_block           gjhax
_cod_original_cell_volume        2787.1(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C41.50 H17 Cl3 Co8 O22 Si4'
_cod_database_code               7012181