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_7248215
_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 Cl2 Fe O4, C4 H12 N, H2 O'
_chemical_formula_sum            'C6 H14 Cl2 Fe N O5'
_chemical_formula_weight         306.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-24T11:27:16-00:00
_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                90.603(3)
_cell_angle_beta                 99.679(3)
_cell_angle_gamma                95.105(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4880(3)
_cell_length_b                   8.5970(4)
_cell_length_c                   9.8960(3)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.492
_cell_measurement_theta_min      5.154
_cell_volume                     625.28(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      100(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.954
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8586
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.308
_diffrn_reflns_theta_min         5.167
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.665
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.26522
_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    1.63
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+0.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                2302
_reflns_number_total             2503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01267k2.cif
_cod_data_source_block           marijana_zuco3_100k
_cod_depositor_comments
'Adding full bibliography for 7248214--7248217.cif.'
_cod_database_code               7248215