Tris(acetonitrile-κ<i>N</i>)dichlorido(triphenylphosphane-κ<i>P</i>)ruthenium(II) acetonitrile monosolvate
Yin, Xiao-Feng; Qin, Yi; Shi, Hua-Tian; Chen, Qun; Zhang, Qian-Feng; Acta Crystallographica Section E 69 (2013) m340–; doi:10.1107/S1600536813014128

data_2237888
_publ_section_title
;
 Tris(acetonitrile-\k<i>N</i>)dichlorido(triphenylphosphane-\k<i>P</i>)ruthenium(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           HY2625
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m340
_journal_paper_doi               10.1107/S1600536813014128
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru Cl2 (C2 H3 N)3 (C18 H15 P)], C2 H3 N'
_chemical_formula_moiety         'C24 H24 Cl2 N3 P Ru, C2 H3 N'
_chemical_formula_sum            'C26 H27 Cl2 N4 P Ru'
_chemical_formula_weight         598.46
_chemical_name_systematic
'Tris(acetonitrile-\k<i>N</i>)dichlorido(triphenylphosphane-\k<i>P</i>)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                 99.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1133(13)
_cell_length_b                   13.9144(12)
_cell_length_c                   13.3121(12)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.39
_cell_volume                     2762.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0223P)^2^+1.1432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                4544
_reflns_number_total             5403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2625.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237888
_cod_database_fobs_code          2237888