Octahedral Ru(II) Amido Complexes TpRu(L)(L')(NHR) (Tp = Hydridotris(pyrazolyl)borate; L = L' = P(OMe)3 or PMe3 or L = CO and L' = PPh3; R = H, Ph, ortBu): Synthesis, Characterization, and Reactions with Weakly Acidic C-H Bonds
David Conner; K. N. Jayaprakash; Michael B. Wells; Selena Manzer; T. Brent Gunnoe; Paul D. Boyle; Inorganic Chemistry 42 (2003) 4759–4772; doi:10.1021/ic034410a

data_4313926
_publ_contact_author
;
      Dr. Brent Gunnoe
    Department of Chemistry
    North Carolina State University
    742 Dabney Hall
    Raleigh, NC 27695
;
_publ_contact_author_email       Brent_Gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_phone       919-813-3704
_publ_section_title
;
 Octahedral Ru(II) Amido Complexes TpRu(L)(L')(NHR) (Tp =
 Hydridotris(pyrazolyl)borate; L = L' = P(OMe)3 or PMe3 or L = CO and L' =
 PPh3; R = H, Ph, ortBu): Synthesis, Characterization, and Reactions with
 Weakly Acidic C-H Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4759
_journal_page_last               4772
_journal_paper_doi               10.1021/ic034410a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C20 H39 B F3 N7 O4 P2 Ru S '
_chemical_formula_sum            'C20 H39 B F3 N7 O4 P2 Ru S'
_chemical_formula_weight         704.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.195(8)
_cell_angle_beta                 82.610(9)
_cell_angle_gamma                74.679(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4716(6)
_cell_length_b                   11.6028(9)
_cell_length_c                   14.3274(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      17.00
_cell_volume                     1506.0(2)
_computing_cell_refinement       'Nonius CAD4 Argus'
_computing_data_collection       'Nonius CAD4 Argus'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      148
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5251
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .75
_exptl_absorpt_correction_T_max  .9926
_exptl_absorpt_correction_T_min  .7997
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             722.57
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         4491
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0004F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .045
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          4493
_reflns_number_total             5251
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic034410asi20030423_115606_1.cif
_cod_data_source_block           x01046
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20 H39 B F3 N7 O4 P2 Ru S '
_cod_database_code               4313926