Tuning the Structure and Magnetism of Heterometallic Sodium(1+)-Cobalt(2+) Formate Coordination Polymers by Varying the Metal Ratio and Solvents
Jiong-Peng Zhao; Song-De Han; Ran Zhao; Qian Yang; Ze Chang; Xian-He Bu; Inorganic Chemistry 52 (2013) 2862–2869; doi:10.1021/ic301936k

data_4334095
_publ_section_title
;
 Tuning the Structure and Magnetism of Heterometallic
 Sodium(1+)-Cobalt(2+) Formate Coordination Polymers by Varying the Metal
 Ratio and Solvents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2862
_journal_page_last               2869
_journal_paper_doi               10.1021/ic301936k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C3 H3 Co Na O6'
_chemical_formula_weight         216.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0327(10)
_cell_length_b                   9.0327(10)
_cell_length_c                   9.0327(10)
_cell_measurement_temperature    293(2)
_cell_volume                     736.98(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0072
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3175
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_F_000             428
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                219
_reflns_number_total             221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301936k_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        736.97(14)
_cod_database_code               4334095