Hexakis(acetonitrile-κ<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate
Masland, Joshua; Diaz, Jason; Eady, Shawn; Lobkovsky, Emil; Larsen, Anna; Acta Crystallographica Section E 66 (2010) m325–m326; doi:10.1107/S1600536810006252

data_2225225
_publ_section_title
;
 Hexakis(acetonitrile-\k<i>N</i>)ruthenium(II)
 bis(hexabromocarbadodecaborate) acetonitrile solvate
;
_journal_coeditor_code           EZ2197
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m325
_journal_page_last               m326
_journal_paper_doi               10.1107/S1600536810006252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C2 H3 N)6] (C H6 B11 Br6)2, C2 H3 N'
_chemical_formula_moiety
'C12 H18 N6 Ru 2+, 2(C H6 B11 Br6 -), C2 H3 N'
_chemical_formula_sum            'C16 H33 B22 Br12 N7 Ru'
_chemical_formula_weight         1621.30
_chemical_name_common
;
Hexa-acetonitrile ruthenium(II) bis(hexabromocarboranate) acetonitrile
solvate
;
_chemical_name_systematic
;
Hexakis(acetonitrile-\k<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate)
 acetonitrile solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.332(2)
_cell_length_b                   11.7577(10)
_cell_length_c                   20.2620(17)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      1.91
_cell_volume                     5082.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD-1000 area-detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    9.770
_exptl_absorpt_correction_T_max  0.4416
_exptl_absorpt_correction_T_min  0.2454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.725
_refine_ls_abs_structure_details 'Flack (1983), 6319 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         13481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                10985
_reflns_number_total             13481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2197.cif
_cod_data_source_block           I
_cod_original_cell_volume        5082.1(8)
_cod_original_sg_symbol_Hall     'P 2c -2n    '
_cod_original_sg_symbol_H-M      'P n a 21    '
_cod_database_code               2225225
_cod_database_fobs_code          2225225