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_4336123
_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
'C42 H26 Co N6 O19 Zn3,0.09(O2), 9.83(O), H2 O'
_chemical_formula_sum            'C42 H28 Co N6 O30 Zn3'
_chemical_formula_weight         1351.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.758(5)
_cell_angle_beta                 89.749(5)
_cell_angle_gamma                79.948(5)
_cell_formula_units_Z            2
_cell_length_a                   11.361(5)
_cell_length_b                   15.862(5)
_cell_length_c                   16.279(5)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    298(2)
_cell_volume                     2770.2(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9642
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0530
_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^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                6964
_reflns_number_total             9642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400536e_si_002_2.cif
_cod_data_source_block           4
_cod_database_code               4336123