Polyrotaxane-like and Interpenetrating Metal−Organic Frameworks (MOFs) Constructed from Biphenyl-4,4′-Dicarboxylate and Bis(imidazole) Ligand
Liu, Yang; Qi, Yan; Lv, Yan-Yan; Che, Yun-Xia; Zheng, Ji-Min; Crystal Growth & Design 9 (2009) 4797–; doi:10.1021/cg9006372

data_4509685
_publ_section_title
;
 Polyrotaxane-like and Interpenetrating Metal&#x2212;Organic Frameworks
 (MOFs) Constructed from Biphenyl-4,4&#x2032;-Dicarboxylate and
 Bis(imidazole) Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4797
_journal_paper_doi               10.1021/cg9006372
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H22 Co N4 O4'
_chemical_formula_weight         537.43
_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                71.97(3)
_cell_angle_beta                 86.19(3)
_cell_angle_gamma                88.39(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8761(18)
_cell_length_b                   10.049(2)
_cell_length_c                   14.570(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1233.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12083
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.8663
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                4156
_reflns_number_total             5602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9006372sup2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1233.0(4)
_cod_database_code               4509685