An octacobalt cluster based, (3,12)-connected, magnetic, porous coordination polymer.
Hou, Lei; Zhang, Wei-Xiong; Zhang, Jie-Peng; Xue, Wei; Zhang, Yue-Biao; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 46 (2010) 6311–6313; doi:10.1039/c0cc01106a

data_7113016
_publ_section_title
;
 An octacobalt cluster based, (3,12)-connected, magnetic, porous
 coordination polymer.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6311
_journal_page_last               6313
_journal_paper_doi               10.1039/c0cc01106a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C96 H68 Co8 N8 O32 S2'
_chemical_formula_weight         2381.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_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            2
_cell_length_a                   17.7875(2)
_cell_length_b                   17.7875(2)
_cell_length_c                   32.8115(8)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.21
_cell_measurement_theta_min      2.48
_cell_volume                     10381.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32895
_diffrn_reflns_theta_full        61.43
_diffrn_reflns_theta_max         61.43
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7271
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.000040(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                1890
_reflns_number_total             4270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01106a.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      P4(2)/nmc
_cod_database_code               7113016