Organoruthenium Complexes Containing New Phosphorus‒Carbon and Phosphorus‒Carbon‒Sulfur Ligands Generated in the Coordination Sphere by Nucleophilic Addition Reactions
Garc\?ía de la Arada, Isaac; D\?íez, Josefina; Gamasa, M. Pilar; Lastra, Elena; Organometallics 32 (2013) 4342–; doi:10.1021/om400487g

data_4081151
_publ_section_title
;
 Organoruthenium Complexes Containing New Phosphorus--Carbon and
 Phosphorus--Carbon--Sulfur Ligands Generated in the Coordination Sphere
 by Nucleophilic Addition Reactions
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4342
_journal_paper_doi               10.1021/om400487g
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C24 H20 B, C20 H36 P Ru S'
_chemical_formula_sum            'C44 H56 B P Ru S'
_chemical_formula_weight         759.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                112.771(5)
_cell_angle_beta                 110.916(5)
_cell_angle_gamma                92.817(5)
_cell_formula_units_Z            4
_cell_length_a                   14.676(5)
_cell_length_b                   16.334(5)
_cell_length_c                   19.443(5)
_cell_measurement_reflns_used    15774
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.4963
_cell_measurement_theta_min      3.0036
_cell_volume                     3918(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device
; 
165 mm Onyx CCD detector in \k-geometry diffractometer
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28484
_diffrn_reflns_theta_full        74.66
_diffrn_reflns_theta_max         74.66
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.019
_platon_squeeze_details
;
;
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         15273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0660P)^2^+4.7425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                12658
_reflns_number_total             15273
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400487g_si_002.cif
_cod_data_source_block           11a-BPh4
_cod_database_code               4081151