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_4083134
_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         'C26 H30 Cl Ir N3 Se, F6 P'
_chemical_formula_sum            'C26 H30 Cl F6 Ir N3 P Se'
_chemical_formula_weight         836.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.082(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.252(3)
_cell_length_b                   23.050(7)
_cell_length_c                   13.954(4)
_cell_measurement_temperature    298(2)
_cell_volume                     2968.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    5.927
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.068
_refine_diff_density_min         -3.615
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                3470
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500266p_si_002.cif
_cod_data_source_block           Complex6
_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        2968.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H30 Cl F6 Ir N3 P Se '
_cod_database_code               4083134