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_4313928
_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         'C36 H30 B N6 O P Ru '
_chemical_formula_sum            'C36 H30 B N6 O P Ru'
_chemical_formula_weight         705.52
_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'
_cell_angle_alpha                110.135(9)
_cell_angle_beta                 104.279(7)
_cell_angle_gamma                93.514(9)
_cell_formula_units_Z            4
_cell_length_a                   10.9799(8)
_cell_length_b                   17.0455(18)
_cell_length_c                   19.0928(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      16.50
_cell_volume                     3209.1(6)
_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       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11193
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .58
_exptl_absorpt_correction_T_max  .9980
_exptl_absorpt_correction_T_min  .9243
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436.07
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .87
_refine_diff_density_min         -.84
_refine_ls_extinction_coef       0.0003(14)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9574
_refine_ls_R_factor_all          .028
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0002F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .033
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          9578
_reflns_number_total             11193
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic034410asi20030423_115606_3.cif
_cod_data_source_block           x03001
_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_cell_volume        3209.1(5)
_cod_original_formula_sum        'C36 H30 B N6 O P Ru '
_cod_database_code               4313928