Reaction of Phosphines and Pyridine with a Heterometal Metallaborane. Ligand Substitution on Boron vs Metal Sites, Borane Displacement, and Orthometalation of a Boron-Coordinated Pyridine
Lei, Xinjian; Shang, Maoyu; Fehlner, Thomas P.; Organometallics 19 (2000) 5266–; doi:10.1021/om000667u

data_4077630
_publ_section_title
;
 Reaction of Phosphines and Pyridine with a Heterometal Metallaborane.
 Ligand Substitution on Boron vs Metal Sites, Borane Displacement, and
 Orthometalation of a Boron-Coordinated Pyridine
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_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5266
_journal_paper_doi               10.1021/om000667u
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C29 H37 B3 Co N O4 Ru2'
_chemical_formula_weight         757.10
_chemical_name_systematic
;
{Cp*Ru}2{Co(CO)3(mu-CO)(BNC5H5)}(BH)2
;
_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
;
idealized with riding models for C5Me5 groups and other hydrogen atoms were
located form Difference Fourier map and refined with bond lengthen constraint
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.418(19)
_cell_angle_beta                 97.89(2)
_cell_angle_gamma                111.350(15)
_cell_formula_units_Z            2
_cell_length_a                   8.7880(14)
_cell_length_b                   9.276(2)
_cell_length_c                   20.171(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1488.1(5)
_computing_cell_refinement       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4-ARGUS (Enraf-Nonius, 1994)'
_computing_data_reduction
;
chi90s (Boyle, 1997), xcad4 (Harms, 1997)
;
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia,1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        '0.9708 - 1.0200'
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'dark red'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.169
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0763P)^2^+0.3985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4627
_reflns_number_total             5276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000667u.cif
_cod_data_source_block           fe0909
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077630