Carbonylbis(triphenylphosphane-κ<i>P</i>)(η^2^-1-vinylpyrrolidin-2-one-κ<i>O</i>)ruthenium(0)
Ma, Si Jia; Niu, Po; Acta Crystallographica Section E 68 (2012) m608–; doi:10.1107/S1600536812014766

data_2234808
_publ_section_title
;
 Carbonylbis(triphenylphosphane-\k<i>P</i>)(\h^2^-1-vinylpyrrolidin-2-one-\k<i>O</i>)ruthenium(0)
;
_journal_coeditor_code           SU2399
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_paper_doi               10.1107/S1600536812014766
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru (C6 H9 N O) (C18 H15 P)2 (C O)]'
_chemical_formula_moiety         'C43 H39 N O2 P2 Ru'
_chemical_formula_sum            'C43 H39 N O2 P2 Ru'
_chemical_formula_weight         764.76
_chemical_name_systematic
;
Carbonylbis(triphenylphosphane-\k<i>P</i>)(\h^2^-1-vinylpyrrolidin-2-one-
\k<i>O</i>)ruthenium(0)
;
_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           SHELXL-97
_cell_angle_alpha                76.91(3)
_cell_angle_beta                 88.43(3)
_cell_angle_gamma                83.89(3)
_cell_formula_units_Z            2
_cell_length_a                   10.765(2)
_cell_length_b                   12.577(3)
_cell_length_c                   13.878(3)
_cell_measurement_reflns_used    16802
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.03
_cell_volume                     1819.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15733
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                6570
_reflns_number_total             7113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2399.cif
_cod_data_source_block           I
_cod_original_cell_volume        1819.7(6)
_cod_database_code               2234808
_cod_database_fobs_code          2234808