N-heterocyclic carbenes of iridium(I): ligand effects on the catalytic activity in transfer hydrogenation
Zinner, Sandra C.; Rentzsch, Christoph F.; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Kühn, Fritz E.; Dalton Transactions  (2009) 7055–; doi:10.1039/b906855d

data_7002077
_publ_section_title
;
 N-heterocyclic carbenes of iridium(I): ligand effects on the catalytic
 activity in transfer hydrogenation
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7055
_journal_paper_doi               10.1039/b906855d
_journal_year                    2009
_chemical_formula_moiety         'C19 H32 Cl Ir N2'
_chemical_formula_sum            'C19 H32 Cl Ir N2'
_chemical_formula_weight         516.14
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.4342(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1962(4)
_cell_length_b                   19.4417(6)
_cell_length_c                   17.7586(6)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.37
_cell_volume                     3864.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_publication_material  'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker \k-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47684
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    14.639
_exptl_absorpt_correction_T_max  0.004662
_exptl_absorpt_correction_T_min  0.000472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHX_ABS procedure, Spek, A. L. (2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.419
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.00057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+21.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                6636
_reflns_number_total             6727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b906855d.txt
_cod_data_source_block           ZINA-7007-173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002077