BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition Metal-Mediated Catalytic Applications
Balogh, János; Slawin, Alexandra M. Z.; Nolan, Steven P.; Organometallics 31 (2012) 3259–; doi:10.1021/om300104j

data_4078089
_publ_section_title
;
 BulkyN-Heterocyclic Carbene IPr* in Selected Organo- and Transition
 Metal-Mediated Catalytic Applications
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3259
_journal_paper_doi               10.1021/om300104j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C69 H56 N2,C6 H6'
_chemical_formula_sum            'C75 H62 N2'
_chemical_formula_weight         991.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.48(2)
_cell_angle_beta                 68.232(17)
_cell_angle_gamma                82.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5503(14)
_cell_length_b                   15.5866(17)
_cell_length_c                   16.1360(5)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.7
_cell_measurement_theta_min      21.1
_cell_volume                     2809.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39008
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.41
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0106(14)
_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   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.3270
_reflns_number_gt                6697
_reflns_number_total             9674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300104j_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2809.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078089