A highly porous metal-organic framework for large organic molecule capture and chromatographic separation.
Li, Pei-Zhou; Su, Jie; Liang, Jie; Liu, Jia; Zhang, Yuanyuan; Chen, Hongzhong; Zhao, Yanli; Chemical communications (Cambridge, England) 53 (2017) 3434–3437; doi:10.1039/c7cc01063j

data_7119738
_publ_section_title
;
 A highly porous metal-organic framework for large organic molecule
 capture and chromatographic separation.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3434
_journal_page_last               3437
_journal_paper_doi               10.1039/c7cc01063j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C132 H72 N36 O27 Zn6'
_chemical_formula_weight         2986.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.72(6)
_cell_length_b                   37.891(16)
_cell_length_c                   37.65(3)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1435
_cell_measurement_theta_min      3.7728
_cell_volume                     42398(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.758
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7595
_diffrn_reflns_theta_full        39.96
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.605
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_platon_squeeze_details
;
;
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1368P)^2^+57.1159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                5669
_reflns_number_total             7595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01063j2.cif
_cod_data_source_block           ZnL1
_cod_depositor_comments          'Adding full bibliography for 7119738.cif.'
_cod_original_cell_volume        42402(90)
_cod_database_code               7119738