Dichlorido(η^4^-cycloocta-1,5-diene)bis(propanenitrile-κ<i>N</i>)ruthenium(II)
Chiririwa, Haleden; Meijboom, Reinout; Acta Crystallographica Section E 67 (2011) m1336–; doi:10.1107/S1600536811035379

data_2231932
_publ_section_title
;
 Dichlorido(\h^4^-cycloocta-1,5-diene)bis(propanenitrile-\k<i>N</i>)ruthenium(II)
;
_journal_coeditor_code           IM2311
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1336
_journal_paper_doi               10.1107/S1600536811035379
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl2 (C8 H12) (C3 H5 N)2]'
_chemical_formula_moiety         'C14 H22 Cl2 N2 Ru'
_chemical_formula_sum            'C14 H22 Cl2 N2 Ru'
_chemical_formula_weight         390.31
_chemical_name_systematic
;
Dichlorido(\h^4^-cycloocta-1,5-diene)bis(propanenitrile-\k<i>N</i>)ruthenium(II)
;
_space_group_IT_number           2
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.156(5)
_cell_angle_beta                 96.281(5)
_cell_angle_gamma                90.536(5)
_cell_formula_units_Z            2
_cell_length_a                   7.593(5)
_cell_length_b                   8.800(5)
_cell_length_c                   12.658(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.02
_cell_volume                     798.0(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.6531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                3911
_reflns_number_total             3949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2311.cif
_cod_data_source_block           I
_cod_database_code               2231932
_cod_database_fobs_code          2231932