Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System
Kelly III, Roy A.; Clavier, Hervé; Giudice, Simona; Scott, Natalie M.; Stevens, Edwin D.; Bordner, Jon; Samardjiev, Ivan; Hoff, Carl D.; Cavallo, Luigi; Nolan, Steven P.; Organometallics 27 (2008) 202–; doi:10.1021/om701001g

data_4070772
_publ_section_title
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 Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic
 Parameters using the [(NHC)Ir(CO)2Cl] System
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_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              202
_journal_paper_doi               10.1021/om701001g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C32.5 H46.5 Cl4 Ir N2'
_chemical_formula_weight         799.22
_chemical_name_common            '[Ir(IAd)(COD)Cl]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.6120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4944(4)
_cell_length_b                   24.3224(8)
_cell_length_c                   20.9102(7)
_cell_measurement_reflns_used    47993
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      30.517
_cell_measurement_theta_min      2.055
_cell_volume                     6352.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      396(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36907
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    4.566
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.548723
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.094(6)
_refine_ls_extinction_coef       0.00034(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   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         11650
_refine_ls_number_restraints     1489
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+50.8114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                11252
_reflns_number_total             11650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701001g-file003.cif
_cod_data_source_block
c:\docume~1\owner\mydocu~1\natsdo~1\neworl~1\nol215~1\nol215m
_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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P(2)1
_cod_database_code               4070772