Influence of a "Dangling" Co(II) Ion Bound to a [MnCo<sub>3</sub>O<sub>4</sub>] Oxo Cubane.
Nguyen, Andy I.; Darago, Lucy E.; Balcells, David; Tilley, T. Don; Journal of the American Chemical Society 140 (2018) 9030–9033; doi:10.1021/jacs.8b04065

data_4132452
_publ_section_title
;
 Influence of a &quot;Dangling&quot; Co(II) Ion Bound to a
 [MnCo<sub>3</sub>O<sub>4</sub>] Oxo Cubane.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9030
_journal_page_last               9033
_journal_paper_doi               10.1021/jacs.8b04065
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C29 H37 Cl4 Co4 Mn N4 O19'
_chemical_formula_weight         1178.08
_chemical_name_common            ain7165
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                78.224(3)
_cell_angle_beta                 85.522(3)
_cell_angle_gamma                77.125(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9954(7)
_cell_length_b                   11.9031(8)
_cell_length_c                   18.5973(11)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.24
_cell_volume                     2110.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27056
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         1.119
_diffrn_source                   'fine focused sealed tube'
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+53.9581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6836
_reflns_number_total             7832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04065_si_001.cif
_cod_data_source_block           AIN
_cod_depositor_comments
;

2020-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C14.50 H18.50 Cl2 Co2 Mn0.50 N2 O9.50'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     589.04
_cod_database_code               4132452
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.672
_shelxl_version_number           2013-4
_shelx_res_checksum              8462
_shelx_hkl_checksum              4894