[Co4O4]4+ Cubane Core as a Brønsted Base: Preparation and Properties of [Co4O3(OH)(O2CR)2(bpy)2]3+ and [Co4O2(OH)2(O2CR)2(bpy)2]4+ Salts
Katerina Dimitrou; Angelica D. Brown; Kirsten Folting; George Christou; Inorganic Chemistry 38 (1999) 1834–1841; doi:10.1021/ic981237n

data_4321933
_publ_section_title
;
 [Co4O4]4+ Cubane Core as a Br\/onsted Base: Preparation and Properties of
 [Co4O3(OH)(O2CR)2(bpy)2]3+ and [Co4O2(OH)2(O2CR)2(bpy)2]4+ Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1834
_journal_page_last               1841
_journal_paper_doi               10.1021/ic981237n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C63 H53 Ce Co4 N15 O27'
_chemical_formula_weight         1828.05
_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
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.603(4)
_cell_length_b                   34.759(6)
_cell_length_c                   18.167(3)
_cell_measurement_reflns_used    156
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      8.98
_cell_volume                     14273(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_measured_fraction_theta_full 0
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_number            10591
_diffrn_reflns_theta_full        0
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.6292
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7344
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.3766E-7
_refine_ls_extinction_expression
;
    
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
    
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.0077
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.59
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.05F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                4785
_reflns_number_total             9350
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic981237n_2.cif
_cod_data_source_block
MSC93035_[Co4O3(OH)(O2CC6H4Me)2(C10H8N2)4][Ce(NO3)6].PhCN.H2O
_cod_original_formula_sum        'C63 H53 Ce1 Co4 N15 O27'
_cod_database_code               4321933