A "Strongly" Self-Catenated Metal-Organic Framework with the Highest Topological Density among 3,4-Coordinated Nets
Huiqing Ma; Di Sun; Liangliang Zhang; Rongming Wang; Vladislav A. Blatov; Jie Guo; Daofeng Sun; Inorganic Chemistry 52 (2013) 10732–10734; doi:10.1021/ic4018757

data_4336331
_publ_section_title
;
 A "Strongly" Self-Catenated Metal-Organic Framework with the Highest
 Topological Density among 3,4-Coordinated Nets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10732
_journal_page_last               10734
_journal_paper_doi               10.1021/ic4018757
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H16.67 Cu O5.67 Si0.67'
_chemical_formula_sum            'C24 H16.67 Cu O5.67 Si0.67'
_chemical_formula_weight         477.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 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            48
_cell_length_a                   33.4952(7)
_cell_length_b                   33.4952(7)
_cell_length_c                   33.4952(7)
_cell_measurement_temperature    173(2)
_cell_volume                     37579.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5827
_diffrn_reflns_theta_full        63.01
_diffrn_reflns_theta_max         63.01
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0966
_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^)+(0.1953P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3218
_reflns_number_gt                1166
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4018757_si_001.cif
_cod_data_source_block           p
_cod_database_code               4336331