Benzoate acid-dependent formation of a series of interpenetrating metal‒organic frameworks based on the cobalt∩1,4-bis(imidazolyl)benzene coordination substrate
Li, Zuo-Xi; Chu, Xin; Cui, Guang-Hua; Liu, Yu; Li, Le; Xue, Gang-Lin; CrystEngComm 13 (2011) 1984–; doi:10.1039/c0ce00865f

data_7210553
_publ_section_title
;
 Benzoate acid-dependent formation of a series of interpenetrating
 metal--organic frameworks based on the
 cobalt&#x2229;1,4-bis(imidazolyl)benzene coordination substrate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1984
_journal_paper_doi               10.1039/c0ce00865f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C58 H0 Co2 N0 O0'
_chemical_formula_weight         814.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                69.57(3)
_cell_angle_beta                 75.68(3)
_cell_angle_gamma                70.86(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8571(16)
_cell_length_b                   10.889(2)
_cell_length_c                   11.869(2)
_cell_measurement_temperature    293(2)
_cell_volume                     888.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7822
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.977
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0620P)^2^+3.4625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2581
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00865f.txt
_cod_data_source_block           1
_cod_original_cell_volume        888.8(3)
_cod_database_code               7210553