Proton conductivities of four low dimensional MOFs: affected by the amount of chelated ligands
Zhou, Chuan-Cong; Liu, Hou-Ting; Ding, Li; Lu, Jing; Wang, Su-Na; Li, Yun-Wu; CrystEngComm 23 (2021) 5106–5115; doi:10.1039/D1CE00589H

data_7243048
_publ_section_title
;
 Proton conductivities of four low dimensional MOFs: affected by the
 amount of chelated ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5106
_journal_page_last               5115
_journal_paper_doi               10.1039/D1CE00589H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H44 N2 Ni3 O28'
_chemical_formula_sum            'C28 H44 N2 Ni3 O28'
_chemical_formula_weight         1032.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.548(12)
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_cell_angle_gamma                103.487(12)
_cell_formula_units_Z            1
_cell_length_a                   7.0276(11)
_cell_length_b                   11.7785(14)
_cell_length_c                   13.2567(17)
_cell_measurement_reflns_used    1399
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      4.2620
_cell_volume                     949.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.1495
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5797
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         3.746
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87426
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.951
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3381
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2160
_reflns_number_total             3381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00589h2.cif
_cod_data_source_block           exp_10877
_cod_depositor_comments
'Adding full bibliography for 7243047--7243050.cif.'
_cod_original_cell_volume        949.8(2)
_cod_database_code               7243048
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              66269