Access to Unsaturated Ruthenium Complexes via Phosphine Complexation with Triphenylborane: Synthesis and Structure of a Zwitterionic Arene Complex, (η6-Ph-BPh2H)Ru(PMe3)2(SiMe3)
Dioumaev, Vladimir K.; Plössl, Karl; Carroll, Patrick J.; Berry, Donald H.; Organometallics 19 (2000) 3374–; doi:10.1021/om9908938

data_4077694
_publ_section_title
;
 Access to Unsaturated Ruthenium Complexes via Phosphine Complexation with
 Triphenylborane:&#x00A0; Synthesis and Structure of a Zwitterionic Arene
 Complex, (\h6-Ph-BPh2H)Ru(PMe3)2(SiMe3)
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3374
_journal_paper_doi               10.1021/om9908938
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C27 H43 B P2 Ru Si'
_chemical_formula_weight         569.52
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.541(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3927(2)
_cell_length_b                   9.7566(1)
_cell_length_c                   24.2436(5)
_cell_measurement_reflns_used    14030
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      0.00
_cell_volume                     2890.76(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, et. al., 1993)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'image plate oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18351
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_restrained_S_obs      1.253
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          -0.034
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+14.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1320
_refine_ls_wR_factor_gt          0.1248
_reflns_number_gt                4457
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9908938.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+14.5619P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+14.5619P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_database_code               4077694