Pyridine-Based Sulfoxide Pincer Complexes of Rhodium and Iridium
Schaub, Thomas; Radius, Udo; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David; Organometallics 27 (2008) 1892–; doi:10.1021/om701276s

data_4071122
_publ_section_title
;
 Pyridine-Based Sulfoxide Pincer Complexes of Rhodium and Iridium
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1892
_journal_paper_doi               10.1021/om701276s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C16 H25 Ir N2 O2 S'
_chemical_formula_sum            'C16 H25 Ir N2 O2 S'
_chemical_formula_weight         501.64
_chemical_name_common            Ir-S(O)NN*CO
_chemical_name_systematic
; 
Ir-S(O)NN*CO 9
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.3335(11)
_cell_angle_beta                 85.4925(9)
_cell_angle_gamma                88.7271(12)
_cell_formula_units_Z            4
_cell_length_a                   10.2477(2)
_cell_length_b                   10.8900(2)
_cell_length_c                   15.8653(3)
_cell_measurement_reflns_used    54470
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.55
_cell_volume                     1764.53(6)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35938
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.693
_exptl_absorpt_correction_T_max  0.6554
_exptl_absorpt_correction_T_min  0.3916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.583
_refine_diff_density_min         -2.821
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                6349
_reflns_number_total             8095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701276s-file002.cif
_cod_data_source_block           m848
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1764.55(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071122