Three-Dimensional {Co3±Zn2+} and {Co3±Cd2+} Networks Originated from Carboxylate-rich Building Blocks: Syntheses, Structures, and Heterogeneous Catalysis
Girijesh Kumar; Rajeev Gupta; Inorganic Chemistry 52 (2013) 10773–10787; doi:10.1021/ic400536e

data_4336122
_publ_section_title
;
 Three-Dimensional {Co3+-Zn2+} and {Co3+-Cd2+} Networks Originated from
 Carboxylate-rich Building Blocks: Syntheses, Structures, and
 Heterogeneous Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10773
_journal_page_last               10787
_journal_paper_doi               10.1021/ic400536e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C84 H44 Co2 N12 O30 Zn5), 2(O6 Zn), 27(O)'
_chemical_formula_sum            'C168 H88 Co4 N24 O99 Zn12'
_chemical_formula_weight         5046.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.586(5)
_cell_angle_beta                 105.969(5)
_cell_angle_gamma                117.000(5)
_cell_formula_units_Z            1
_cell_length_a                   16.082(5)
_cell_length_b                   17.074(5)
_cell_length_c                   27.878(5)
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    150(2)
_cell_volume                     6427(3)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'Xcalibur, Sapphire3'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -1.491
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         20318
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_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2460
_reflns_number_gt                11639
_reflns_number_total             20318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400536e_si_002_1.cif
_cod_data_source_block           3
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