Doubly Interpenetrated Metal-Organic Framework of pcu Topology for Selective Separation of Propylene from Propane.
Liu, Ting; Cui, Hui; Zhang, Xin; Zhang, Zhi-Yin; Lin, Rui-Biao; Liang, Bin; Zhang, Jian; Li, Dan; Chen, Banglin; ACS applied materials & interfaces 12 (2020) 48712–48717; doi:10.1021/acsami.0c15517

data_4518138
_publ_section_title
;
 Doubly Interpenetrated Metal-Organic Framework of pcu Topology for
 Selective Separation of Propylene from Propane.
;
_journal_issue                   43
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              48712
_journal_page_last               48717
_journal_paper_doi               10.1021/acsami.0c15517
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C30 H13 Cl2 N4 O8 S2 Zn2'
_chemical_formula_sum            'C30 H13 Cl2 N4 O8 S2 Zn2'
_chemical_formula_weight         823.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                91.038(2)
_cell_angle_beta                 97.961(2)
_cell_angle_gamma                104.293(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8529(7)
_cell_length_b                   10.9058(6)
_cell_length_c                   19.7841(11)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.59
_cell_volume                     2243.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         32.948
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       neddle
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         15620
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1842P)^2^+3.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9651
_reflns_number_total             15620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c15517_si_002.cif
_cod_data_source_block           zhang_2019_10_18_liut6_0m
_cod_depositor_comments          'Adding full bibliography for 4518138.cif.'
_cod_database_code               4518138
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
4. Others
 Fixed Sof: Cl2A(0.3) Cl1B(0.19) Cl1D(0.43) Cl2C(0.47) Cl1C(0.18) Cl2B(0.23)
 Cl1A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C27(H27), C29(H29), C16(H16), C4(H4), C20(H20), C7(H7), C17(H17),
 C19(H19), C26(H26), C1(H1), C28(H28), C12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              32914
_shelx_hkl_checksum              17784
_shelx_fab_checksum              64015
_olex2_submission_special_instructions 'No special instructions were received'