Diastereoselective formation of chiral iridium hydrides containing the chiral P,N-chelate ligand (4S)-2-(2-(diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazolineElectronic supplementary information (ESI) available: selected analytical and spectroscopic data for 1. See http://www.rsc.org/suppdata/cc/b2/b200518b/
Carmona, Daniel; Ferrer, Joaquina; Lorenzo, Mónica; Santander, Manuel; Ponz, Sergio; Lahoz, Fernando J.; López, José A.; Oro, Luis A.; Chemical Communications  (2002) 870–; doi:10.1039/b200518b

data_7114393
_publ_section_title
;
 Diastereoselective formation of chiral iridium hydrides containing the
 chiral P,N-chelate ligand
 (4S)-2-(2-(diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazolineElectronic
 supplementary information (ESI) available: selected analytical and
 spectroscopic data for 1. See http://www.rsc.org/suppdata/cc/b2/b200518b/
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              870
_journal_paper_doi               10.1039/b200518b
_journal_year                    2002
_chemical_formula_moiety         'C42 H41 Cl Ir N O P2, 0.5(C D Cl3)'
_chemical_formula_sum            'C42.5 H41 Cl2.5 D0.5 Ir N O P2'
_chemical_formula_weight         925.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.371(2)
_cell_length_b                   18.477(3)
_cell_length_c                   23.918(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12.5
_cell_volume                     7676.8(17)
_computing_cell_refinement       'XSCANS v. 2.1 (Siemens)'
_computing_data_collection       'XSCANS v. 2.1 (Siemens)'
_computing_data_reduction        'XSCANS v. 2.1 (Siemens)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus Mo sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9427
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        1.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  0.3923
_exptl_absorpt_correction_T_min  0.2778
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details
;
Azimuthal psi-scans of 24 reflections at 10\% intervals.
Data corrected with the program: XPREP, SHELXTL v. 5 (Siemens)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3845
_reflns_number_total             6722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200518b.txt
_cod_data_source_block           compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        7676.8(16)
_cod_original_sg_symbol_H-M      I222
_cod_database_code               7114393