Proton transport in oxalate compounds of iron(iii) containing (alkyl)ammonium cations: the influence of the density of hydrogen bonds on conductivity
Lozančić, Ana; Burazer, Sanja; Renka, Sanja; Molčanov, Krešimir; Molčanov, Lidija; Jurić, Marijana; CrystEngComm 26 (2024) 1892–1901; doi:10.1039/D3CE01267K

data_7248214
_publ_section_title
;
 Proton transport in oxalate compounds of iron(iii) containing
 (alkyl)ammonium cations: the influence of the density of hydrogen bonds
 on conductivity
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1892
_journal_page_last               1901
_journal_paper_doi               10.1039/D3CE01267K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C2 H2 Cl3 Fe O5, H2 O, 2(H4 N)'
_chemical_formula_sum            'C2 H12 Cl3 Fe N2 O6'
_chemical_formula_weight         322.34
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_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2022-03-14T12:46:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.109(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0027(3)
_cell_length_b                   7.5270(2)
_cell_length_c                   9.0306(4)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.614
_cell_measurement_theta_min      5.368
_cell_volume                     558.56(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         75.793
_diffrn_reflns_theta_min         5.366
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    17.573
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       prism
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.079
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+0.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                1154
_reflns_number_total             1249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01267k2.cif
_cod_data_source_block           marijana_zuco_nh4_29
_cod_depositor_comments
'Adding full bibliography for 7248214--7248217.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7248214