Heterometallic Co(ii)‒Ru2(ii,iii) carbonates: from discrete ionic crystals to three-dimensional network
Liu, Bin; Wang, Dan; Jin, Jin; Jia, Yan-Yan; Liu, Xue-Mei; Xue, Gang-Lin; CrystEngComm 15 (2013) 5726–; doi:10.1039/c3ce40517f

data_7209961
_publ_section_title
;
 Heterometallic Co(ii)--Ru2(ii,iii) carbonates: from discrete ionic
 crystals to three-dimensional network
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5726
_journal_paper_doi               10.1039/c3ce40517f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H72 Co4 K O72 Ru6'
_chemical_formula_sum            'C12 H72 Co4 K O72 Ru6'
_chemical_formula_weight         2249.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2305(18)
_cell_length_b                   15.2305(18)
_cell_length_c                   15.2305(18)
_cell_measurement_temperature    296(2)
_cell_volume                     3533.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.5915
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2222
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         345
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          1.226
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+151.3950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                345
_reflns_number_total             345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40517f.txt
_cod_data_source_block           im-3m
_cod_original_sg_symbol_Hall     -I423
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               7209961