Reaction of [η5:σ-Me2C(C5H4)(C2B10H10)]Ru(NH2Prn)2with Alkynes. Synthesis and Structural Characterization of Ruthenium Aminocarbene and Enamine Complexes
Sun, Yi; Chan, Hoi-Shan; Xie, Zuowei; Organometallics 25 (2006) 3447–; doi:10.1021/om060249a

data_4075363
_publ_section_title
;
 Reaction of [\h5:\s-Me2C(C5H4)(C2B10H10)]Ru(NH2Prn)2with Alkynes.
 Synthesis and Structural Characterization of Ruthenium Aminocarbene and
 Enamine Complexes
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_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3447
_journal_paper_doi               10.1021/om060249a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C36 H47 B10 Br2 N Ru'
_chemical_formula_weight         862.74
_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                112.14(3)
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                92.37(3)
_cell_formula_units_Z            2
_cell_length_a                   10.520(2)
_cell_length_b                   12.986(3)
_cell_length_c                   15.644(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1965.2(8)
_computing_cell_refinement       'BIOTEX RIGAKU'
_computing_data_collection       'RAXIS-IIC RIGAKU'
_computing_data_reduction        'BIOTEX RIGAKU'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'RAXIS-IIC RIGAKU'
_diffrn_measurement_method       IP
_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    0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6258
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+1.6328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                5896
_reflns_number_total             6258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060249asi20060320_035907.cif
_cod_data_source_block           6b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1965.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075363