Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C‒H functionalization
Owens, Clayton P.; Varela-Álvarez, Adrián; Boyarskikh, Vyacheslav; Musaev, Djamaladdin G.; Davies, Huw M. L.; Blakey, Simon B.; Chemical Science 4 (2013) 2590–; doi:10.1039/c3sc50886b

data_1514662
_publ_section_title
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 Iridium(iii)-bis(oxazolinyl)phenyl catalysts for enantioselective C--H
 functionalization
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2590
_journal_paper_doi               10.1039/c3sc50886b
_journal_volume                  4
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H33 Cl2 Ir N2 O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H37 Cl6 Ir N2 O3'
_chemical_formula_weight         902.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-22
_audit_creation_method
;
Olex2 1.2-alpha
(compiled Mar 30 2012 14:36:40, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5561(12)
_cell_length_b                   28.710(4)
_cell_length_c                   29.726(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.48
_cell_volume                     7302.1(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            54198
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.4526
_exptl_absorpt_correction_T_min  0.2438
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1020 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.5387.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         20318
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                17801
_reflns_number_total             20318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50886b.txt
_cod_data_source_block           cpo_iii_180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               1514662