Efficient C<sub>2</sub>H<sub>2</sub>-selective separation in a microporous Zn(II)-based metal-organic framework <i>via</i> the dual-ligand strategy.
Yang, Fan; Xue, Juan-Juan; Lei, Guang-Ping; Zhang, Wen-Yan; Yang, Guo-Ping; Wang, Yao-Yu; Chemical communications (Cambridge, England) 59 (2023) 6403–6406; doi:10.1039/d3cc01566a

data_7131609
_publ_section_title
;
 Efficient C<sub>2</sub>H<sub>2</sub>-selective separation in a
 microporous Zn(II)-based metal-organic framework <i>via</i> the
 dual-ligand strategy.
;
_journal_issue                   42
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6403
_journal_page_last               6406
_journal_paper_doi               10.1039/d3cc01566a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C28 H14 N6 O12 Zn2.5'
_chemical_formula_sum            'C28 H0.5 N6 O12 Zn2.5'
_chemical_formula_weight         776.27
_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
_audit_creation_date             2019-04-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-22 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                107.422(4)
_cell_angle_beta                 101.816(4)
_cell_angle_gamma                95.038(4)
_cell_formula_units_Z            2
_cell_length_a                   13.316(3)
_cell_length_b                   13.775(3)
_cell_length_c                   14.849(3)
_cell_measurement_reflns_used    1981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.30
_cell_volume                     2511.1(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13347
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.976
_diffrn_reflns_theta_min         1.773
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0606 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.8901. The \l/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       block
_exptl_crystal_F_000             763
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             9553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01566a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7131609.cif.'
_cod_original_formula_sum        'C28 H0.50 N6 O12 Zn2.50'
_cod_database_code               7131609
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C45(H45), C46(H46), C52(H52), C56(H56), C70(H70),
 C71(H71), C72(H72), C74(H74), C76(H76), C89(H89)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_shelx_res_checksum              49642
_shelx_hkl_checksum              16409
_shelx_fab_checksum              40504
_olex2_submission_special_instructions 'No special instructions were received'