Bis(μ-4-nitro-2-{[2-(oxidomethyl)phenyl]iminomethyl}phenolato)bis[chlorido(dimethyl sulfoxide)iron(III)] dimethyl sulfoxide disolvate
Chygorin, Eduard N.; Rusanova, Julia A.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Acta Crystallographica Section E 68 (2012) m668–; doi:10.1107/S1600536812017424

data_2234517
_publ_section_title
;
 Bis(\m-4-nitro-2-{[2-(oxidomethyl)phenyl]iminomethyl}phenolato)bis[chlorido(dimethyl
 sulfoxide)iron(III)] dimethyl sulfoxide disolvate
;
_journal_coeditor_code           BR2198
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m668
_journal_paper_doi               10.1107/S1600536812017424
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Fe2 (C14 H10 N2 O4)2 Cl2 (C2 H6 O S)2], 2C2 H6 O S'
_chemical_formula_moiety         'C32 H32 Cl2 Fe2 N4 O10 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C36 H44 Cl2 Fe2 N4 O12 S4'
_chemical_formula_weight         1035.59
_chemical_name_systematic
;
Bis(\m-4-nitro-2-{[2-
(oxidomethyl)phenyl]iminomethyl}phenolato)bis[chlorido(dimethyl
sulfoxide)iron(III)] dimethyl sulfoxide disolvate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.027(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5003(10)
_cell_length_b                   10.2566(6)
_cell_length_c                   16.7453(12)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5994
_cell_measurement_theta_min      2.8601
_cell_volume                     2301.3(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20394
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction (2010).'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+2.0858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                3448
_reflns_number_total             5457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2198.cif
_cod_data_source_block           I
_cod_database_code               2234517
_cod_database_fobs_code          2234517