Synthesis, structure, and interconversion of chiral rhenium oxygen- and sulfur-bound sulfoxide complexes of formula [(η5-C5H5)Re(NO)(PPh3)(OS(Me)R)]+ X−; diastereoselective oxidations of coordinated methyl alkyl sulfides †
Otto, Michael; Boone, Brian J.; Arif, Atta M.; Gladysz, J. A.; Journal of the Chemical Society, Dalton Transactions  (2001) 1218–; doi:10.1039/b009533h

data_7702522
_publ_section_title
;
 Synthesis, structure, and interconversion of chiral rhenium oxygen- and
 sulfur-bound sulfoxide complexes of formula
 [(\h5-C5H5)Re(NO)(PPh3)(OS(Me)R)]+ X&#x2212;; diastereoselective
 oxidations of coordinated methyl alkyl sulfides&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1218
_journal_paper_doi               10.1039/b009533h
_journal_year                    2001
_chemical_formula_sum            'C29.5 H33 Cl F3 N O5 P Re S2'
_chemical_formula_weight         855.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.47(2)
_cell_angle_beta                 102.42(2)
_cell_angle_gamma                77.26(2)
_cell_formula_units_Z            2
_cell_length_a                   10.758(2)
_cell_length_b                   11.121(2)
_cell_length_c                   14.558(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    148(2)
_cell_volume                     1632.9(6)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        MoleN
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5424
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.528
_refine_diff_density_rms
'0.168 \|/ @ @ Dr. Frank Hampel * Tel: (49)-(0)9131-85-22988 Institut fuer Organische Chemie * Fax: (49)-(0 hampel@organik.uni-erlangen.de'
_refine_ls_extinction_coef       0.0002(4)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          2.671
_refine_ls_shift/su_mean         0.116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+10.8993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4614
_reflns_number_total             5113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009533h.txt
_cod_data_source_block           boone
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1632.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29.50 H33 Cl F3 N O5 P Re S2'
_cod_database_code               7702522