Mixed-motif interpenetration and cross-linking of high-connectivity networks led to robust and porous metal‒organic frameworks with high gas uptake capacities
Wen, Liang; Cheng, Peng; Lin, Wenbin; Chemical Science 3 (2012) 2288–; doi:10.1039/c2sc20172k

data_1515058
_publ_section_title
;
 Mixed-motif interpenetration and cross-linking of high-connectivity
 networks led to robust and porous metal--organic frameworks with high gas
 uptake capacities
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2288
_journal_paper_doi               10.1039/c2sc20172k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C159 H O24 Zn4'
_chemical_formula_weight         2556.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.6190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.6536(3)
_cell_length_b                   33.4974(5)
_cell_length_c                   20.7926(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12627.7(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59241
_diffrn_reflns_theta_full        55.19
_diffrn_reflns_theta_max         55.19
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.8660
_exptl_crystal_density_diffrn    0.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2534
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.168
_refine_diff_density_min         -2.950
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         27767
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                20758
_reflns_number_total             27767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20172k.txt
_cod_data_source_block           Zn_p21
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1515058