Water vapour sorption properties of a family of square lattice topology porous coordination networks.
Shabangu, Samuel M.; Eaby, Alan C.; Croitor, Lilia; Bezrukov, Andrey A.; Zaworotko, Michael J.; CrystEngComm 27 (2025) 5669–5675; doi:10.1039/d5ce00385g

data_7250704
_publ_section_title
;
 Water vapour sorption properties of a family of square lattice topology
 porous coordination networks.
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5669
_journal_page_last               5675
_journal_paper_doi               10.1039/d5ce00385g
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C14 H17 N2 O9 Zn'
_chemical_formula_weight         422.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-06 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.438(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9774(9)
_cell_length_b                   11.3313(6)
_cell_length_c                   8.0463(3)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      3.11
_cell_volume                     1717.62(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6374
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.111
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1486
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0521P)^2^+5.4929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1023
_reflns_number_total             1486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00385g2.cif
_cod_data_source_block           Zn_sql_150K
_cod_depositor_comments
'Adding full bibliography for 7250704--7250705.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250704
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              14919