Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and their Applications in Ruthenium-Catalyzed Olefin Metathesis.
Bouffard, Jean; Keitz, Benjamin K.; Tonner, Ralf; Lavallo, Vincent; Guisado-Barrios, Gregorio; Frenking, Gernot; Grubbs, Robert H.; Bertrand, Guy; Organometallics 30 (2011) 2617–2627; doi:10.1021/om200272m

data_4064687
_publ_section_title
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 Synthesis of Highly Stable 1,3-Diaryl-1H-1,2,3-triazol-5-ylidenes and
 their Applications in Ruthenium-Catalyzed Olefin Metathesis.
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_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2617
_journal_page_last               2627
_journal_paper_doi               10.1021/om200272m
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C40 H51 Cl Ir N3 O2'
_chemical_formula_sum            'C40 H51 Cl Ir N3 O2'
_chemical_formula_weight         833.49
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8331(12)
_cell_length_b                   19.8924(14)
_cell_length_c                   21.1648(14)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.71
_cell_measurement_theta_min      2.46
_cell_volume                     7508.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir 97'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            104364
_diffrn_reflns_theta_full        38.74
_diffrn_reflns_theta_max         38.74
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_T_max  0.7107
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.141
_refine_diff_density_min         -3.118
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         20447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+13.0967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                15510
_reflns_number_total             20447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200272m_si_002.cif
_cod_data_source_block           11ac
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pbca
_cod_database_code               4064687