A proton-conductive metal-organic framework based on imidazole and sulphate ligands.
Mi, Fu-Qi; Ma, Fa-Xue; Zou, Shui-Xiang; Zhan, Dong-Sun; Zhang, Teng; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1313–1317; doi:10.1039/d1dt04129k

data_7709198
_publ_section_title
;
 A proton-conductive metal-organic framework based on imidazole and
 sulphate ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1313
_journal_page_last               1317
_journal_paper_doi               10.1039/d1dt04129k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C12 H9 Cu N6 O4 S'
_chemical_formula_sum            'C12 H9 Cu N6 O4 S'
_chemical_formula_weight         396.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-24 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6518(4)
_cell_length_b                   9.8071(2)
_cell_length_c                   15.1637(3)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      60.7680
_cell_measurement_theta_min      3.6700
_cell_volume                     3071.17(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         4.282
_exptl_absorpt_coefficient_mu    3.589
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       green
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1759P)^2^+8.6580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2718
_reflns_number_total             3109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04129k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7709198--7709199.cif.'
_cod_database_code               7709198
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H008(0.032) H00A(0.035) H00E(0.03) H00F(0.033) H00G(0.035)
 H00J(0.035) H00K(0.063) H00M(0.065) H00O(0.054)
 Fixed X: H008(0.334272) H00A(0.323132) H00E(0.321908) H00F(0.333227)
 H00G(0.310167) H00J(0.324271) H00K(0.551009) H00M(0.439338) H00O(0.610862)
 Fixed Y: H008(0.173929) H00A(0.829982) H00E(0.429009) H00F(0.095853)
 H00G(0.573035) H00J(0.907736) H00K(0.825497) H00M(0.9014) H00O(0.569133)
 Fixed Z: H008(0.697144) H00A(0.829119) H00E(0.610946) H00F(0.846456)
 H00G(0.913984) H00J(0.681212) H00K(0.534184) H00M(0.538867) H00O(0.505859)
;
_shelx_res_checksum              43396
_shelx_hkl_checksum              12500
_olex2_submission_special_instructions 'No special instructions were received'