Dichlorido(3-phenylindenylidene)bis(triphenylphosphane)ruthenium(II) tetrahydrofuran disolvate
Bats, Jan W.; Pérez Gomes, Jessica; Doppiu, Angelino; Hashmi, A. Stephen K.; Acta Crystallographica Section E 67 (2011) m723–m724; doi:10.1107/S1600536811016692

data_2230474
_publ_section_title
;
 Dichlorido(3-phenylindenylidene)bis(triphenylphosphane)ruthenium(II)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           SI2353
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m723
_journal_page_last               m724
_journal_paper_doi               10.1107/S1600536811016692
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl2 (C15 H10) (C18 H15 P)2], 2C4 H8 O'
_chemical_formula_moiety         'C51 H40 Cl2 P2 Ru, 2(C4 H8 O)'
_chemical_formula_sum            'C59 H56 Cl2 O2 P2 Ru'
_chemical_formula_weight         1030.95
_chemical_name_systematic
;
Dichlorido(3-phenylindenylidene)bis(triphenylphosphane)ruthenium(II)
tetrahydrofuran disolvate
;
_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                 94.2290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0955(6)
_cell_length_b                   13.6504(5)
_cell_length_c                   21.6791(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     5045.3(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62596
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         1602
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         15416
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+3.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                12401
_reflns_number_total             15416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2353.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230474
_cod_database_fobs_code          2230474