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_7012182
_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         'C23 H10 Co4 O11 Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C26.5 H14 Co4 O11 Si2'
_chemical_formula_weight         800.28
_chemical_name_systematic
;
?
;
_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'
_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                 90.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.460(10)
_cell_length_b                   21.580(10)
_cell_length_c                   14.850(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3032(4)
_computing_cell_refinement       SHELXTL
_computing_data_collection       SHELXTL
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nicolet P3'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6401
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.5470
_exptl_absorpt_correction_T_min  0.2974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'phi scans'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+2.2501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                4641
_reflns_number_total             5960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208374b.txt
_cod_data_source_block           fire
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C26.50 H14 Co4 O11 Si2'
_cod_database_code               7012182