Synthesis and Properties of the Indenyl Ruthenium(II) Complex [Ru{(E)-η1-C(C⋮CPh)CHPh}(η5-C9H7)(κ2-P-dppm)] (dppm = bis(diphenylphosphino)methane). An Organometallic Intermediate in the Catalytic Dimerization of Phenylacetylene
Bassetti, Mauro; Marini, Silvia; Díaz, Josefina; Gamasa, M. Pilar; Gimeno, José; Rodríguez-Álvarez, Yolanda; García-Granda, Santiago; Organometallics 21 (2002) 4815–; doi:10.1021/om020483a

data_4077048
_publ_section_title
;
 Synthesis and Properties of the Indenyl Ruthenium(II) Complex
 [Ru{(E)-\h1-C(C&#x22EE;CPh)CHPh}(\h5-C9H7)(\k2-P-dppm)] (dppm =
 bis(diphenylphosphino)methane). An Organometallic Intermediate in the
 Catalytic Dimerization of Phenylacetylene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4815
_journal_paper_doi               10.1021/om020483a
_journal_volume                  21
_journal_year                    2002
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C50 H40 P2 Ru'
_chemical_formula_sum            'C50 H40 P2 Ru'
_chemical_formula_weight         803.83
_chemical_name_systematic
; 
 ? 
;
_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                 96.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.255(5)
_cell_length_b                   17.082(10)
_cell_length_c                   17.651(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     3967(3)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1996)'
_computing_data_collection
;
 Nonius CAD-4 Diffractometer Control Sofware. Data collection with profile 
 analysis over all reflections (Lehman and Larsen, 1974; Grant and Gabe, 
 1978)
;
_computing_data_reduction        'THE REFLEX (local program)'
_computing_molecular_graphics    'PLATON  (Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w-2\Q
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.3770
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8038
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        2.62
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (Parkin, Moezzi, & Hope, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.517
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.3175
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2233
_reflns_number_total             7772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020483a.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4077048