Crystal structure, magneto-structural correlation, thermal and electrical studies of an imidazolium halometallate molten salt: (trimim)[FeCl4]
González-Izquierdo, Palmerina; Fabelo, Oscar; Beobide, Garikoitz; Cano, Israel; Ruiz de Larramendi, Idoia; Vallcorba, Oriol; Fernández, Jesús Rodríguez; Fernández-Díaz, María Teresa; de Pedro, Imanol; RSC Advances 10 (2020) 11200–11209; doi:10.1039/D0RA00245C

data_7240166
_publ_section_title
;
 Crystal structure, magneto-structural correlation, thermal and electrical
 studies of an imidazolium halometallate molten salt: (trimim)[FeCl4]
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11200
_journal_page_last               11209
_journal_paper_doi               10.1039/D0RA00245C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C6 H11 N2, Cl4 Fe'
_chemical_formula_sum            'C6 H11 Cl4 Fe N2'
_chemical_formula_weight         308.82
_chemical_name_systematic
;
1,2,3-trimethylimidazolium tetrachlorideferrate(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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-17 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 95.590(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.541(5)
_cell_length_b                   14.158(5)
_cell_length_c                   13.351(5)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.72416
_cell_volume                     1230.5(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_min         2.102
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.72416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+3.3176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2028
_reflns_number_total             2542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00245c2.cif
_cod_data_source_block           Compound1_150K
_cod_depositor_comments
'Adding full bibliography for 7240165--7240167.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240166
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67588