Chlorido(chlorodiphenylphosphine-κ<i>P</i>)(diphenylpiperidinophosphine-κ<i>P</i>)(η^5^-pentamethylcyclopentadienyl)ruthenium(II)
Jantscher, Florian; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 65 (2009) m941–; doi:10.1107/S1600536809027676

data_2222697
_publ_section_title
Chlorido(chlorodiphenylphosphine-\k<i>P</i>)(diphenylpiperidinophosphine-\k<i>P</i>)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
_journal_coeditor_code           GK2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m941
_journal_paper_doi               10.1107/S1600536809027676
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru (C10 H15) Cl (C12 H10 Cl P) (C17 H20 N P)]'
_chemical_formula_moiety         'C39 H45 Cl2 N P2 Ru'
_chemical_formula_sum            'C39 H45 Cl2 N P2 Ru'
_chemical_formula_weight         761.67
_chemical_name_common
'[Ru(Cp*)(\k^1^P-Ph~2~PCl)(\k^1^P-Ph~2~PNC~5~H~10~)Cl]'
_chemical_name_systematic
;
Chlorido(chlorodiphenylphosphine-\k<i>P</i>)(diphenylpiperidinophosphine-
\k<i>P</i>)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
;
_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                 98.8810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5427(12)
_cell_length_b                   9.1014(6)
_cell_length_c                   22.3459(15)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.34
_cell_volume                     3525.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2003)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26236
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         10162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0326P)^2^+2.7631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                8628
_reflns_number_total             10162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2223.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222697
_cod_database_fobs_code          2222697