Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium σ-Arylacetylides of the Formula [(η2-dppe)(η5-C5Me5)Ru(C⋮C)-1,4-(C6H4)X][PF6]n(n= 0, 1; X = NO2, CN, F, H, OMe, NH2)
Paul, Frédéric; Ellis, Benjamin G.; Bruce, Michael I.; Toupet, Loic; Roisnel, Thierry; Costuas, Karine; Halet, Jean-François; Lapinte, Claude; Organometallics 25 (2006) 649–; doi:10.1021/om050799t

data_4074691
_publ_section_title
;
 Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium
 \s-Arylacetylides of the Formula
 [(\h2-dppe)(\h5-C5Me5)Ru(C&#x22EE;C)-1,4-(C6H4)X][PF6]n(n= 0, 1; X = NO2,
 CN, F, H, OMe, NH2)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              649
_journal_paper_doi               10.1021/om050799t
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H45 N1 P2 Ru1'
_chemical_formula_sum            'C44 H45 N P2 Ru'
_chemical_formula_weight         750.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-11-17T15:00:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.7890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5926(2)
_cell_length_b                   11.1284(10)
_cell_length_c                   22.2708(4)
_cell_measurement_reflns_used    31479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     3658.5(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.545988E-1
_diffrn_orient_matrix_UB_12      -0.461945E-1
_diffrn_orient_matrix_UB_13      0.783E-3
_diffrn_orient_matrix_UB_21      0.313725E-1
_diffrn_orient_matrix_UB_22      -0.769187E-1
_diffrn_orient_matrix_UB_23      -0.31662E-2
_diffrn_orient_matrix_UB_31      0.248745E-1
_diffrn_orient_matrix_UB_32      -0.43835E-2
_diffrn_orient_matrix_UB_33      0.473065E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38712
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5875
_reflns_number_total             8338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050799tsi20051117_123624.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4074691