A zinc(ii) metal‒organic framework with high affinity for CO2 based on triazole and tetrazolyl benzene carboxylic acid
Sheng, Donghai; Zhang, Ying; Han, Yang; Xu, Guang; Song, Qingxiang; Hu, Yanping; Liu, Xiangyun; Shan, Dongming; Cheng, Achao; CrystEngComm 21 (2019) 3679–; doi:10.1039/C9CE00513G

data_7232780
_publ_section_title
;
 A zinc(ii) metal--organic framework with high affinity for CO2 based on
 triazole and tetrazolyl benzene carboxylic acid
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3679
_journal_paper_doi               10.1039/C9CE00513G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C21 H19 N12 O4 Zn2'
_chemical_formula_weight         634.22
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-30 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.457(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.885(6)
_cell_length_b                   21.893(6)
_cell_length_c                   14.279(4)
_cell_measurement_temperature    273(2)
_cell_volume                     5000(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12336
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.987
_exptl_crystal_density_diffrn    0.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          2.953
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+5.9029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                3672
_reflns_number_total             4612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00513g2.cif
_cod_data_source_block           a40612a_0m
_cod_depositor_comments          'Adding full bibliography for 7232780.cif.'
_cod_original_cell_volume        5000(3)
_cod_database_code               7232780