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_4070620
_publ_section_title
;
 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         'C18 H24 B N7 O Ru S3'
_chemical_formula_sum            'C18 H24 B N7 O Ru S3'
_chemical_formula_weight         562.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.665(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3067(13)
_cell_length_b                   13.3228(10)
_cell_length_c                   13.0886(11)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      11.03
_cell_volume                     2493.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3864
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         4.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.635
_exptl_absorpt_correction_T_max  0.5942
_exptl_absorpt_correction_T_min  0.1307
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky plates'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.799
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                2723
_reflns_number_total             3679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7008777-file002.cif
_cod_data_source_block           Compound_3a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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      P2(1)/c
_cod_database_code               4070620