Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium] bis(μ-cis-1,2-diphenylethene-1,2-dithiolato-κ2 S,S′:κS)bis[(cis-1,2-diphenylethene-1,2-dithiolato-κ2 S,S′)iron(III)] dimethylformamide disolvate
Selvakumar, Jayaraman; Arumugam, Kuppuswamy; IUCrData 9 (2023) x231083–; doi:10.1107/S2414314623010830

data_1570810
_publ_section_title
;
 Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium]
 bis(\m-cis-1,2-diphenylethene-1,2-dithiolato-\k2
 S,S&#x2032;:\kS)bis[(cis-1,2-diphenylethene-1,2-dithiolato-\k2
 S,S&#x2032;)iron(III)] dimethylformamide disolvate
;
_journal_coeditor_code           IM4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x231083
_journal_paper_doi               10.1107/S2414314623010830
_journal_volume                  9
_journal_year                    2023
_chemical_formula_iupac
'(C21 H25 N2)2 [Fe2 (C14 H10 S82)4], 2C3 H7 N O'
_chemical_formula_moiety
'2(C21 H25 N2 +),C56 H40 Fe2 S8 2-, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H52 Fe N3 O S4'
_chemical_formula_weight         919.12
_chemical_name_systematic
;Bis[1,3-bis(2,4,6-trimethylphenyl)imidazolium]
bis(\m-<i>cis</i>-1,2-diphenylethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>':\k<i>S</i>)bis[(<i>cis</i>-1,2-diphenylethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')iron(III)]
dimethylformamide disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.936(4)
_cell_angle_beta                 113.662(3)
_cell_angle_gamma                94.486(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4019(14)
_cell_length_b                   14.8205(19)
_cell_length_c                   14.9762(18)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.48
_cell_volume                     2368.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45150
_diffrn_reflns_theta_full        25.0136
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.2888
_exptl_crystal_description       prism
_exptl_crystal_F_000             967.9950
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5432
_refine_diff_density_min         -0.4008
_refine_ls_goodness_of_fit_ref   1.0731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0731
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.4785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6984
_reflns_number_total             8282
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            im4022.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C52 H52 Fe1 N3 O1 S4'
_cod_database_code               1570810