Deep extractive and catalytic oxidative desulfurization of liquid fuels by using iron(iii) based dication ionic liquids
Zafar, Anham; Din, Imtiaz-ud-; Batool, Saadia; Palgrave, Robert G.; Yousuf, Sammer; New Journal of Chemistry 47 (2023) 15731–15747; doi:10.1039/D3NJ02179C

data_7062631
_publ_section_title
;
 Deep extractive and catalytic oxidative desulfurization of liquid fuels
 by using iron(iii) based dication ionic liquids
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15731
_journal_page_last               15747
_journal_paper_doi               10.1039/D3NJ02179C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C11 H18 Cl8 Fe2 N4'
_chemical_formula_sum            'C11 H18 Cl8 Fe2 N4'
_chemical_formula_weight         601.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-06 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7047(8)
_cell_length_b                   10.0021(3)
_cell_length_c                   9.1754(2)
_cell_measurement_reflns_used    7800
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.31
_cell_volume                     2450.78(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16135
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.188
_diffrn_reflns_theta_min         3.310
_exptl_absorpt_coefficient_mu    17.564
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.163(12)
_refine_ls_extinction_coef       0.0060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1361P)^2^+1.9905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2056
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_full    0.487
_reflns_Friedel_fraction_max     0.488
_reflns_number_gt                2951
_reflns_number_total             3404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02179c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062631.cif.'
_cod_database_code               7062631
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.063
_shelx_estimated_absorpt_t_max   0.144
_shelx_res_checksum              93532