Air stable NHCs: a study of stereoelectronics and metallorganic catalytic activity
Samantha K. Furfari; Matthew R. Gyton; Daniel Twycross; Marcus L. Cole; Chem.Commun. 51 (2015) 74–; doi:10.1039/C4cc06809B

data_7116151
_publ_section_title
;
 Air stable NHCs: a study of stereoelectronics and metallorganic catalytic
 activity
;
_journal_name_full               Chem.Commun.
_journal_page_first              74
_journal_paper_doi               10.1039/C4cc06809B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C27 H34 Br2 N2.C7H8'
_chemical_formula_sum            'C34 H42 Br2 N2'
_chemical_formula_weight         638.52
_chemical_melting_point          375
_chemical_name_common            IDippBr.C7H8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                77.020(3)
_cell_angle_beta                 76.084(4)
_cell_angle_gamma                70.612(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4613(10)
_cell_length_b                   11.4351(9)
_cell_length_c                   15.2078(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1644.8(2)
_computing_cell_refinement       'Bruker Scalepack'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19092
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.79
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+2.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4728
_reflns_number_total             7522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06809b2.cif
_cod_data_source_block           1b
_cod_database_code               7116151