Substituent dependence of the reactions of [RuCl2(PPh3)3] with bulky aromatic thiols.
Bishop, Peter T.; Cowley, Andrew R.; Dilworth, Jonathan R.; Saunders, Andrew J.; Woollard-Shore, John G; Dalton transactions (Cambridge, England : 2003)  (2006) 1267–1270; doi:10.1039/b515244e

data_7006892
_publ_section_title
;
 Substituent dependence of the reactions of [RuCl2(PPh3)3] with bulky
 aromatic thiols.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1267
_journal_page_last               1270
_journal_paper_doi               10.1039/b515244e
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C63 H60 P2 Ru S3, 2(C6 H12) '
_chemical_formula_sum            'C75 H84 P2 Ru S3'
_chemical_formula_weight         1244.71
_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
_cell_angle_alpha                100.0944(6)
_cell_angle_beta                 103.0326(6)
_cell_angle_gamma                103.5247(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9358(2)
_cell_length_b                   13.5984(2)
_cell_length_c                   23.3454(4)
_cell_measurement_reflns_used    47600
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3191.77(9)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47600
_diffrn_reflns_theta_full        27.488
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         5.098
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' dark-brown '
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1180
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8061
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.023219
_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:
0.690 0.324 0.414
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0953
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0567
_refine_special_details
;
Geometric restraints were applied to the disordered solvent molecules.
C-C bond lengths were restrained to 1.54(2) \%A and C-C-C bond angles
to 112(2) \%. Similarity restrains were applied to the thermal displacement
paramters of directly-bonded apirs of C atoms

All hydrogen atoms were postioned geometrically. The preferred
orientations of the methyl H atoms were identified by examination of
a difference Fourier map. This suggested that those ortho to a sulfur
substituent adopted an orientation with one C-H bond trans to the S atom
and their hydrogens were positioned accordingly. The methyl groups in the
para positions appeared to be disordered and their hydrogen atoms were
positioned assuming an arbitrary orientation.
;
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8061
_reflns_number_total             14495
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b515244e.txt
_cod_data_source_block           Cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C75 H84 P2 Ru S3 '
_cod_database_code               7006892