Two zinc metal-organic framework isomers based on pyrazine tetracarboxylic acid and dipyridinylbenzene for adsorption and separation of CO<sub>2</sub> and light hydrocarbons.
Ye, Yu; Du, Jianfeng; Sun, Libo; Liu, Yuchuan; Wang, Shun; Song, Xiaowei; Liang, Zhiqiang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1135–1142; doi:10.1039/c9dt04305e

data_7703161
_publ_section_title
;
 Two zinc metal-organic framework isomers based on pyrazine
 tetracarboxylic acid and dipyridinylbenzene for adsorption and separation
 of CO<sub>2</sub> and light hydrocarbons.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1135
_journal_page_last               1142
_journal_paper_doi               10.1039/c9dt04305e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C13.5 H N O2 Zn0.5'
_chemical_formula_weight         241.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-06-02 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6989(3)
_cell_length_b                   15.3730(4)
_cell_length_c                   18.3406(6)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      0.7452
_cell_measurement_theta_min      0.6601
_cell_volume                     3298.51(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18840
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.088
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3297
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_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0491
_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^)+(0.1160P)^2^+0.6933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2790
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04305e2.cif
_cod_data_source_block           pp
_cod_depositor_comments
'Adding full bibliography for 7703160--7703161.cif.'
_cod_original_formula_sum        'C13.50 H N O2 Zn0.50'
_cod_database_code               7703161
_shelxl_version_number           2014-3
_shelx_res_checksum              8926
_platon_squeeze_void_probe_radius 1.20