Coordinatively Unsaturated Ruthenium Phosphine Half-Sandwich Complexes: Correlations to Structure and Reactivity
Aneetha, Halikhedkar; Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Sapunov, Valentin N.; Schmid, Roland; Kirchner, Karl; Mereiter, Kurt; Organometallics 21 (2002) 5334–; doi:10.1021/om020359r

data_4076961
_publ_section_title
;
 Coordinatively Unsaturated Ruthenium Phosphine Half-Sandwich
 Complexes:&#x00A0; Correlations to Structure and Reactivity
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5334
_journal_paper_doi               10.1021/om020359r
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C22 H45 P2 Ru 1+, C32 H12 B F24 1-'
_chemical_formula_sum            'C54 H57 B F24 P2 Ru'
_chemical_formula_weight         1335.82
_chemical_name_common            '[Cp*Ru(PEt3)2][BAr'4]  -  compound no. 1'
_chemical_name_systematic
; 
 bis(tri-ethylphosphino)-(eta$5!-pentamethyl-cyclopentadienyl)
 ruthenium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
;
_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                92.81(3)
_cell_angle_beta                 99.81(3)
_cell_angle_gamma                93.73(3)
_cell_formula_units_Z            2
_cell_length_a                   13.156(12)
_cell_length_b                   12.522(12)
_cell_length_c                   18.591(18)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.2
_cell_volume                     3006(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'BRUKER SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20084
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   'Semi-empirical from equivalents with SADABS'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.005(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   1.510
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.510
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3483
_reflns_number_gt                5662
_reflns_number_total             7181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020359r.cif
_cod_data_source_block           (1)
_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_sg_symbol_H-M      P-1
_cod_database_code               4076961