Three isostructural MOFs based on different metal cations: proton conductivities and SC–SC transformation leading to magnetic changes
Zou, Huiqi; Li, Rongyun; Ding, Li; Lu, Jing; Tian, Haiquan; Yan, Hui; Liu, Houting; Wang, Suna; Li, Yunwu; CrystEngComm 25 (2023) 2755–2766; doi:10.1039/D3CE00046J

data_7246485
_publ_section_title
;
 Three isostructural MOFs based on different metal cations: proton
 conductivities and SC--SC transformation leading to magnetic changes
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2755
_journal_page_last               2766
_journal_paper_doi               10.1039/D3CE00046J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C11.5 H14 Co O7'
_chemical_formula_weight         323.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.496(15)
_cell_angle_beta                 90.956(15)
_cell_angle_gamma                90.157(14)
_cell_formula_units_Z            2
_cell_length_a                   7.6366(15)
_cell_length_b                   8.6040(13)
_cell_length_c                   10.0667(16)
_cell_measurement_reflns_used    666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8530
_cell_measurement_theta_min      4.7830
_cell_volume                     606.48(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3600
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.79
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  0.3669
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2143
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0661
_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^)+(0.1214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                1313
_reflns_number_total             2143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00046j1.cif
_cod_data_source_block           exp_10623
_cod_depositor_comments
'Adding full bibliography for 7246482--7246485.cif.'
_cod_original_cell_volume        606.47(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11.50 H14 Co O7'
_cod_database_code               7246485