Catalyst Activation with Cp*RhIII/IrIII‒1,2,3-Triazole-Based Organochalcogen Ligand Complexes: Transfer Hydrogenation via Loss of Cp* andN-MethylmorpholineN-Oxide Based vs Oppenauer-Type Oxidation
Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Mukherjee, Goutam; Singh, Ajai K.; Organometallics 33 (2014) 2341–; doi:10.1021/om500266p

data_4083133
_publ_section_title
;
 Catalyst Activation with Cp*RhIII/IrIII--1,2,3-Triazole-Based
 Organochalcogen Ligand Complexes: Transfer Hydrogenation via Loss of Cp*
 andN-MethylmorpholineN-Oxide Based vs Oppenauer-Type Oxidation
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2341
_journal_paper_doi               10.1021/om500266p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '2(C25 H28 Cl N3 Rh S), 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C26 H29.5 Cl F6 N3.5 P Rh S'
_chemical_formula_weight         706.43
_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                90.00
_cell_angle_beta                 110.217(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.192(3)
_cell_length_b                   12.519(2)
_cell_length_c                   25.039(4)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.03
_cell_measurement_theta_min      2.25
_cell_volume                     5939.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+9.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                6405
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500266p_si_002.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083132--4083134.cif.
;
_cod_original_cell_volume        5939.4(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083133