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_7209963
_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         'C4 H10 Co K O17 Ru2'
_chemical_formula_sum            'C4 H10 Co K O17 Ru2'
_chemical_formula_weight         630.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            4
_cell_length_a                   18.408(4)
_cell_length_b                   9.3923(19)
_cell_length_c                   10.070(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1741.0(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13466
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.3825
_exptl_absorpt_correction_T_min  0.3178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+18.9912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                1361
_reflns_number_total             1541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40517f.txt
_cod_data_source_block           pccn
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7209963