Chlorination of Boron on a Ruthenium-Coordinated Hydridotris(pyrazolyl)borate (Tp) Ligand: A Caveat for the Use of TpRu(PPh3)2Cl
Foley, Nicholas A.; Abernethy, Robyn J.; Gunnoe, T. Brent; Hill, Anthony F.; Boyle, Paul D.; Sabat, Michal; Organometallics 28 (2009) 374–; doi:10.1021/om8008074

data_4068396
_publ_section_title
;
 Chlorination of Boron on a Ruthenium-Coordinated
 Hydridotris(pyrazolyl)borate (Tp) Ligand: A Caveat for the Use of
 TpRu(PPh3)2Cl
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              374
_journal_paper_doi               10.1021/om8008074
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C45 H40 B Cl N6 P2 Ru '
_chemical_formula_sum            'C45 H40 B Cl N6 P2 Ru'
_chemical_formula_weight         874.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 107.9956(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.6883(4)
_cell_length_b                   12.2903(3)
_cell_length_c                   18.8918(4)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      2.52
_cell_volume                     3906.06(16)
_computing_cell_refinement       SAINT+
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125410
_diffrn_reflns_theta_full        33.77
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             1789.16
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         13714
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                13729
_reflns_number_total             15653
_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            om8008074_si_001.cif
_cod_data_source_block           Cl-TpRu(PPh3)2H_(1)
_cod_original_cell_volume        3906.06(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45 H40 B Cl N6 P2 Ru '
_cod_database_code               4068396