Stereospecific Syntheses and Structures of Planar Chiral Bidentate η5:κS-Indenyl-Sulfanyl and-Sulfinyl Complexes of Rhodium(III)
Baker, Robert W.; Radzey, Hanna; Lucas, Nigel T.; Turner, Peter; Organometallics 31 (2012) 5622–; doi:10.1021/om300581r

data_4078950
_publ_section_title
;
 Stereospecific Syntheses and Structures of Planar Chiral Bidentate
 \h5:\kS-Indenyl-Sulfanyl and-Sulfinyl Complexes of Rhodium(III)
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5622
_journal_paper_doi               10.1021/om300581r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C21 H18 O S'
_chemical_formula_sum            'C21 H18 O S'
_chemical_formula_weight         318.41
_chemical_name_systematic
; 
(aR*,R~s~*)-1-(2-Methyl-1H-inden-3-yl)-2-(methylsulfinyl)naphthalene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                rwb07nl1
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.955(1)
_cell_angle_beta                 90.173(1)
_cell_angle_gamma                108.842(1)
_cell_formula_units_Z            2
_cell_length_a                   7.5412(2)
_cell_length_b                   10.2627(2)
_cell_length_c                   11.2341(3)
_cell_measurement_reflns_used    24063
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.579
_cell_measurement_theta_min      5.877
_cell_volume                     817.79(4)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker FR591 X8 APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48224
_diffrn_reflns_theta_full        36.33
_diffrn_reflns_theta_max         36.33
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2006)
;
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0565P)^2^+0.1352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                7164
_reflns_number_total             7931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300581r_si_001.cif
_cod_data_source_block           rac-5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        817.79(3)
_cod_database_code               4078950