Bis(acetonitrile-κ<i>N</i>)dichlorido(η^4^-cycloocta-1,5-diene)ruthenium(II) acetonitrile monosolvate
Chiririwa, Haleden; Meijboom, Reinout; Owalude, Samson O.; Eke, Uche B.; Arderne, Charmaine; Acta Crystallographica Section E 67 (2011) m1096–; doi:10.1107/S1600536811027723

data_2231104
_publ_section_title
;
 Bis(acetonitrile-\k<i>N</i>)dichlorido(\h^4^-cycloocta-1,5-diene)ruthenium(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           GO2018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1096
_journal_paper_doi               10.1107/S1600536811027723
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl2 (C8 H12) (C2 H3 N)2], C2 H3 N'
_chemical_formula_moiety         'C12 H18 Cl2 N2 Ru, C2 H3 N'
_chemical_formula_sum            'C14 H21 Cl2 N3 Ru'
_chemical_formula_weight         403.31
_chemical_name_systematic
;
Bis(acetonitrile-\k<i>N</i>)dichlorido(\h^4^-cycloocta-1,5-diene)ruthenium(II)
acetonitrile monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7033(3)
_cell_length_b                   7.2434(3)
_cell_length_c                   26.4178(10)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.68
_cell_volume                     1656.59(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>,2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16175
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(AXScale; Bruker, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0202P)^2^+1.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                3806
_reflns_number_total             4125
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H21 Cl2 N3 Ru1'
_cod_database_code               2231104
_cod_database_fobs_code          2231104