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_4074687
_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_formula_sum            'C51 H49 N P2 Ru'
_chemical_formula_weight         838.92
_chemical_name_systematic
;
 ?
;
_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                72.6573(8)
_cell_angle_beta                 88.1280(7)
_cell_angle_gamma                66.8617(8)
_cell_formula_units_Z            2
_cell_length_a                   12.3797(2)
_cell_length_b                   13.5627(2)
_cell_length_c                   14.3431(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2104.03(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9467
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0176(9)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0346P)^2^+1.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                8183
_reflns_number_total             9467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050799tsi20051117_123432.cif
_cod_data_source_block           fp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2104.03(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074687