Synthesis of the Ruthenaboratranes [Ru(CS)(PPh3){B(mt)3}](Ru\ρightarrow B)8and [Ru(CO)(CNR){B(mt)3}](Ru→B)8(mt = methimazolyl, R =tBu, C6H3Me2-2,6, C6H2Me3-2,4,6)
Crossley, Ian R.; Foreman, Mark R. St.-J.; Hill, Anthony F.; Owen, Gareth R.; White, Andrew J. P.; Williams, David J.; Willis, Anthony C.; Organometallics 27 (2008) 381–; doi:10.1021/om7008777

data_4070622
_publ_section_title
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 Synthesis of the Ruthenaboratranes [Ru(CS)(PPh3){B(mt)3}](Ru\\rightarrow
 B)8and [Ru(CO)(CNR){B(mt)3}](Ru\\rightarrow B)8(mt = methimazolyl, R
 =tBu, C6H3Me2-2,6, C6H2Me3-2,4,6)
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              381
_journal_paper_doi               10.1021/om7008777
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C31 H30 B N6 P Ru S4, 2(C H Cl3)'
_chemical_formula_sum            'C33 H32 B Cl6 N6 P Ru S4'
_chemical_formula_weight         996.44
_chemical_name_systematic
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 ? 
;
_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                68.943(4)
_cell_angle_beta                 74.221(6)
_cell_angle_gamma                81.936(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9019(9)
_cell_length_b                   13.3665(6)
_cell_length_c                   14.9119(8)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      11.12
_cell_volume                     2128.1(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6556
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.906
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_correction_T_min  0.0890
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky prisms'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00073(13)
_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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+1.2466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                5376
_reflns_number_total             6214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7008777-file004.cif
_cod_data_source_block           Compound_4
_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_sg_symbol_H-M      P-1
_cod_database_code               4070622