Synthesis, structural analysis, electrochemical and magnetic properties of tetrachloroferrate ionic liquids
Zafar, Anham; Imtiaz-ud-Din.,; Ahmed, Safeer; Bučar, Dejan-Krešimir; Tahir, Muhammad Nawaz; Palgrave, Robert G.; New Journal of Chemistry 45 (2021) 13429–13440; doi:10.1039/D1NJ01400E

data_7060760
_publ_section_title
;
 Synthesis, structural analysis, electrochemical and magnetic properties
 of tetrachloroferrate ionic liquids
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13429
_journal_page_last               13440
_journal_paper_doi               10.1039/D1NJ01400E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_iupac          'C9 H11 Cl4 Fe N2'
_chemical_formula_moiety         'C9 H11 N2, Cl4 Fe '
_chemical_formula_sum            'C9 H11 Cl4 Fe N2'
_chemical_formula_weight         344.85
_chemical_name_systematic
;
1,3-Dimethyl-1H-benzimidazol-3-ium tetrachloro-iron(iii)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.608(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3345(5)
_cell_length_b                   15.4892(10)
_cell_length_c                   12.8785(7)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.630
_cell_volume                     1438.06(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.828
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8966
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.3990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                2368
_reflns_number_total             3133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1nj01400e2.cif
_cod_data_source_block           FBIQA
_cod_depositor_comments
'Adding full bibliography for 7060759--7060760.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060760
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12577