Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex
Overgaard, Jacob; Platts, Jamie A.; Iversen, Bo B.; Acta Crystallographica Section B 65 (2009) 715–723; doi:10.1107/S0108768109045091

data_2104634
_publ_section_title
;
 Experimental and theoretical charge-density study of a tetranuclear
 cobalt carbonyl complex
;
_journal_coeditor_code           PI5003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              715
_journal_page_last               723
_journal_paper_doi               10.1107/S0108768109045091
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C28 H10 Co4 O12'
_chemical_formula_sum            'C28 H10 Co4 O12'
_chemical_formula_weight         774.08
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.4440(10)
_cell_angle_gamma                90
_cell_length_a                   8.8195(3)
_cell_length_b                   17.5085(5)
_cell_length_c                   18.3080(5)
_cell_measurement_temperature    90(2)
_cell_volume                     2826.97(15)
_computing_cell_refinement       Saint+(Bruker-Nonius,2007)
_computing_data_collection       'Apex2 (Bruker-Nonius,2007)'
_computing_data_reduction        Saint+(Bruker-Nonius,2007)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker X8 APEX-II diffractometer'
_diffrn_measurement_method
;
   Narrow slices collected using \f- and \w-scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            252043
_diffrn_reflns_theta_full        56.92
_diffrn_reflns_theta_max         56.92
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.37
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         27825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                27825
_reflns_number_total             33537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pi5003.cif
_cod_data_source_block           codim
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2104634