A half-sandwich 1,2-azaborolyl ruthenium complex: synthesis, characterization, and evaluation of its catalytic activities.
Liu, Zicheng; Xu, Junjie; Ruan, Wenqing; Fu, Chen; Zhang, Hui-Jun; Wen, Ting-Bin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11976–11980; doi:10.1039/c3dt51177d

data_7023321
_publ_section_title
;
 A half-sandwich 1,2-azaborolyl ruthenium complex: synthesis,
 characterization, and evaluation of its catalytic activities.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11976
_journal_page_last               11980
_journal_paper_doi               10.1039/c3dt51177d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C51 H47 B Cl N P2 Ru, C7 H8'
_chemical_formula_sum            'C58 H55 B Cl N P2 Ru'
_chemical_formula_weight         975.30
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.247(2)
_cell_angle_beta                 84.900(2)
_cell_angle_gamma                81.114(2)
_cell_formula_units_Z            4
_cell_length_a                   13.1299(3)
_cell_length_b                   13.8383(3)
_cell_length_c                   27.1041(6)
_cell_measurement_reflns_used    18844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0671
_cell_measurement_theta_min      2.7752
_cell_volume                     4770.98(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42377
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         18722
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                12643
_reflns_number_total             18722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51177d.txt
_cod_data_source_block           compound-2
_cod_original_cell_volume        4770.99(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023321