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_7243050
_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         'C40 H44 Co3 N4 O24'
_chemical_formula_sum            'C40 H44 Co3 N4 O24'
_chemical_formula_weight         1141.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 96.328(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0999(3)
_cell_length_b                   27.3630(10)
_cell_length_c                   20.2667(8)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.5600
_cell_measurement_theta_min      3.9130
_cell_volume                     4464.5(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.247
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0982P)^2^+9.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5501
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00589h2.cif
_cod_data_source_block           exp_11640
_cod_depositor_comments
'Adding full bibliography for 7243047--7243050.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243050
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.557
_shelx_res_checksum              60037