A Zn(ii) metal‒organic framework constructed by a mixed-ligand strategy for CO2 capture and gas separation
Zou, Lifei; Yuan, Jiaqi; Yuan, Yang; Gu, Jiaming; Li, Guanghua; Zhang, Lirong; Liu, Yunling; CrystEngComm 21 (2019) 3289–; doi:10.1039/C9CE00343F

data_7232657
_publ_section_title
;
 A Zn(ii) metal--organic framework constructed by a mixed-ligand strategy
 for CO2 capture and gas separation
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3289
_journal_paper_doi               10.1039/C9CE00343F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.25(C72 H32 N20 O32 Zn8)'
_chemical_formula_sum            'C29 H37 N9 O11 Zn2'
_chemical_formula_weight         818.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.285(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.076(5)
_cell_length_b                   19.744(4)
_cell_length_c                   14.250(3)
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.159
_cell_measurement_theta_min      2.788
_cell_volume                     4111.8(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.503
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_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0454
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+2.0065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2825
_reflns_number_total             3727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00343f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7232657.cif.'
_cod_original_cell_volume        4112.0(16)
_cod_database_code               7232657
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9)
;
_shelx_res_checksum              8216
_shelx_fab_checksum              71532
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'