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_7240167
_publ_section_title
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 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_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-02-17 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.905(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.6159(2)
_cell_length_b                   14.2024(3)
_cell_length_c                   13.5728(3)
_cell_measurement_temperature    250
_cell_volume                     1268.56(5)
_computing_data_reduction        'DAJUST (Vallcorba et al., 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_computing_structure_solution    'TALP (Vallcorba et al., 2012)'
_diffrn_ambient_temperature      250
_diffrn_detector                 MYTHEN-II
_diffrn_measurement_device_type  'BL04 - MSPD'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.61872
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             620
_pd_instr_location
;
'BL04-MSPD, ALBA Synchrotron Light Source (SPAIN)'
;
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        43.548
_pd_meas_2theta_range_min        0.726
_pd_meas_number_of_points        7138
_pd_proc_2theta_range_inc        0.006
_pd_proc_2theta_range_max        35.000
_pd_proc_2theta_range_min        2.500
_pd_proc_ls_background_function  'Smoothing procedure (Br\~A1/4ckner, 2004)'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_wR_factor       0.067
_pd_proc_number_of_points        5416
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.771
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     64
_refine_ls_R_I_factor            0.079
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.031
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d0ra00245c2.cif
_cod_data_source_block           compound1_250K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240165--7240167.cif.
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240167