Edge-directed assembly of a 3D 2p–3d heterometallic metal–organic framework based on a cubic Co8(TzDC)12 cage
Tian, Dan; Liu, Sui-Jun; Chang, Ze; Zhang, Ying-Hui; Zhao, Jiong-Peng; Bu, Xian-He; CrystEngComm 15 (2013) 9344–; doi:10.1039/c3ce41117f

data_7211028
_publ_section_title
;
 Edge-directed assembly of a 3D 2p--3d heterometallic metal--organic
 framework based on a cubic Co8(TzDC)12 cage
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9344
_journal_paper_doi               10.1039/c3ce41117f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C48 H36 Co9 N36 Na6 O66'
_chemical_formula_weight         2841.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.377(3)
_cell_length_b                   24.377(3)
_cell_length_c                   24.856(5)
_cell_measurement_temperature    293(2)
_cell_volume                     12792(3)
_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_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39154
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.931
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_refine_diff_density_max         4.466
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.188
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1868
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5340
_refine_ls_wR_factor_ref         0.5476
_reflns_number_gt                4986
_reflns_number_total             6791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41117f.txt
_cod_data_source_block           1
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Co N Na O'
_cod_original_formula_weight         124.95
_cod_original_formula_units_Z            120
_cod_original_cell_volume        12792(4)
_cod_database_code               7211028