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_7709199
_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         '0.25(C16 H16 Cu N8 O10 S2), 0.5(O)'
_chemical_formula_sum            'C4 H4 Cu0.25 N2 O3 S0.5'
_chemical_formula_weight         160.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-10-19
_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                90.00
_cell_angle_beta                 91.321(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.946(3)
_cell_length_b                   16.293(5)
_cell_length_c                   6.924(2)
_cell_measurement_reflns_used    558
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.40
_cell_volume                     1121.7(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      249.95
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.1418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6380
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3710
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.4978.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0966P)^2^+7.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                1254
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt04129k2.cif
_cod_data_source_block           mo_ph2_0ma
_cod_depositor_comments
'Adding full bibliography for 7709198--7709199.cif.'
_cod_original_cell_volume        1121.8(6)
_cod_original_formula_sum        'C4 H4 Cu0.25 N2 O3 S0.50'
_cod_database_code               7709199
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.037) H009(0.035) H9(0.04) H00D(0.035) H00F(0.037)
 H00A(0.122) H00B(0.122) H00K(0.045)
 Fixed X: Cu01(0.5) H7(0.3959) H009(0.6314) H9(1.0306) H00D(0.7915)
 H00F(0.3263) H00K(1.0941)
 Fixed Y: Cu01(0.5) H7(0.2076) H009(0.1213) H9(0.311) H00D(0.3984)
 H00F(0.3488) H00K(0.1697)
 Fixed Z: Cu01(1) H7(1.0719) H009(0.9918) H9(0.8574) H00D(0.9429) H00F(1.0778)
 H00K(0.8489)
;
_olex2_submission_special_instructions 'No special instructions were received'