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_7243047
_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         'C52 H28 Mn3 N6 O12'
_chemical_formula_sum            'C52 H28 Mn3 N6 O12'
_chemical_formula_weight         1093.62
_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   geom
_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                 101.978(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6330(6)
_cell_length_b                   25.6233(11)
_cell_length_c                   10.1786(6)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8530
_cell_measurement_theta_min      5.0230
_cell_volume                     2457.7(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8917
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.242
_diffrn_reflns_theta_max         67.242
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53648
_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            pink
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     972
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+4.4671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3351
_reflns_number_total             4377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00589h2.cif
_cod_data_source_block           exp_11770
_cod_depositor_comments
'Adding full bibliography for 7243047--7243050.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243047
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.551
_shelx_res_checksum              20633