Crystal structure of acetonitrile[η^6^-1-methyl-4-(1-methylethyl)benzene][1-(pyrimidin-2-yl)-3<i>H</i>-indol-1-ium-2-yl-κ^2^<i>N</i>,<i>C</i>]ruthenium(II) bis(hexafluoridoantimonate)
Sollert, Carina; Orthaber, Andreas; Pilarski, Lukasz T.; Acta Crystallographica Section E 71 (2015) 1190–1192; doi:10.1107/S2056989015016710

data_2241135
_publ_section_title
;
 Crystal structure of
 acetonitrile[\h^6^-1-methyl-4-(1-methylethyl)benzene][1-(pyrimidin-2-yl)-3<i>H</i>-indol-1-ium-2-yl-\k^2^<i>N</i>,<i>C</i>]ruthenium(II)
 bis(hexafluoridoantimonate)
;
_journal_coeditor_code           IS5413
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1190
_journal_page_last               1192
_journal_paper_doi               10.1107/S2056989015016710
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ru (C10 H14) (C12 H9 N3) (C2 H3 N)] [Sb F6]2'
_chemical_formula_moiety         'C24 H26 N4 Ru 2+, 2(F6 Sb -) '
_chemical_formula_sum            'C24 H26 F12 N4 Ru Sb2'
_chemical_formula_weight         943.06
_chemical_name_systematic
;Acetonitrile[\h^6^-1-methyl-4-(1-methylethyl)benzene][1-(pyrimidin-2-yl)-3<i>H</i>-indol-1-ium-2-yl-\k^2^<i>N</i>,<i>C</i>]ruthenium(II)
bis(hexafluoridoantimonate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6046(8)
_cell_length_b                   15.5955(7)
_cell_length_c                   23.2786(12)
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.750
_cell_volume                     6028.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2  (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BrukerAPEXII with CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.002
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+2.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                4920
_reflns_number_total             6643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5413sup1.cif
_cod_data_source_block           I
_cod_database_code               2241135
_shelx_hkl_checksum              505
_shelx_res_checksum              75799
_shelxl_version_number           2.014
_cod_database_fobs_code 2241135