Tri-μ-chlorido-bis[(η^6^-hexamethylbenzene)ruthenium(II)] tetrachloridoferrate(III)
Štěpnička, Petr; Schulz, Jiří; Císařová, Ivana; Acta Crystallographica Section E 67 (2011) m1363–m1364; doi:10.1107/S160053681103621X

data_2232064
_publ_section_title
;
 Tri-\m-chlorido-bis[(\h^6^-hexamethylbenzene)ruthenium(II)]
 tetrachloridoferrate(III)
;
_journal_coeditor_code           SU2311
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1363
_journal_page_last               m1364
_journal_paper_doi               10.1107/S160053681103621X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru2 Cl3 (C12 H18)2] [Cl4 Fe]'
_chemical_formula_moiety         'C24 H36 Cl3 Ru2 +, Cl4 Fe -'
_chemical_formula_sum            'C24 H36 Cl7 Fe Ru2'
_chemical_formula_weight         830.67
_chemical_name_systematic
;
Tri-\m-chloridobis[(\h^6^-hexamethylbenzene)ruthenium(II)]
tetrachloridoferrate(III)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.5767(12)
_cell_angle_beta                 90.4341(9)
_cell_angle_gamma                99.7915(12)
_cell_formula_units_Z            2
_cell_length_a                   8.4490(2)
_cell_length_b                   12.8352(2)
_cell_length_c                   14.6752(4)
_cell_measurement_reflns_used    15369
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1500.43(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27082
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Reference? year?)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.9353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                6172
_reflns_number_total             6900
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2311.cif
_cod_data_source_block           I
_cod_database_code               2232064
_cod_database_fobs_code          2232064