Half-SandwichB-Oxy Boratabenzene Ruthenium Complexes: Synthesis, Characterization, and Reactivity of (η6-C5H5BOR)RuCl(PPh3)2(R = Et, Me)
Li, Ting; Fu, Chen; Liu, Zi; Guo, Shuiliang; Liu, Zicheng; Wen, Ting-Bin; Organometallics 34 (2015) 3292–; doi:10.1021/acs.organomet.5b00319

data_4086003
_publ_section_title
;
 Half-SandwichB-Oxy Boratabenzene Ruthenium Complexes: Synthesis,
 Characterization, and Reactivity of (\h6-C5H5BOR)RuCl(PPh3)2(R = Et, Me)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3292
_journal_paper_doi               10.1021/acs.organomet.5b00319
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C29 H31 B Cl O2 P Ru'
_chemical_formula_sum            'C29 H31 B Cl O2 P Ru'
_chemical_formula_weight         589.84
_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                88.08(3)
_cell_angle_beta                 75.76(3)
_cell_angle_gamma                81.77(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9571(18)
_cell_length_b                   10.018(2)
_cell_length_c                   15.012(3)
_cell_measurement_reflns_used    12687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1292.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10132
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                4191
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00319_si_002.cif
_cod_data_source_block           Coumpound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085999--4086004.cif.
;
_cod_original_cell_volume        1292.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086003