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_4070621
_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)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              381
_journal_paper_doi               10.1021/om7008777
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C23 H26 B N7 O Ru S3 '
_chemical_formula_sum            'C23 H26 B N7 O Ru S3'
_chemical_formula_weight         624.59
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-16-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-06-16 - Report on C23 H26 B N7 O Ru S3
             by Anthony C. Willis
             for   Anthony F. Hill and Ian Crossley

2004-06-16 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1240(6)
_cell_length_b                   13.1240(2)
_cell_length_c                   16.4268(3)
_cell_measurement_reflns_used    28306
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     5416.37(18)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31434
_diffrn_reflns_theta_full        27.248
_diffrn_reflns_theta_max         28.091
_diffrn_reflns_theta_min         2.885
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow  '
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details 'Flack, 2983 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       176(15)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.008512
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.330 0.0738 0.162 0.0302 0.0584 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0317
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0266
_reflns_limit_h_max              33
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -21
_reflns_number_gt                4105
_reflns_number_total             6134
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            om7008777-file003.cif
_cod_data_source_block           irc03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

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 
;
_cod_original_sg_symbol_H-M      'I b a 2 '
_cod_original_formula_sum        ' C23 H26 B N7 O Ru S3 '
_cod_database_code               4070621