Synthesis, Reactivity, and Ligand Properties of a Stable Alkyl Carbene
Vincent Lavallo; John Mafhouz; Yves Canac; Bruno Donnadieu; Wolfgand W. Schoeller; Journal of the American Chemical Society 126 (2004) 8670–8671; doi:10.1021/ja047503f

data_4112749
_publ_contact_author             'Prof Guy Bertrand'
_publ_contact_author_address
;
UCR-CNRS
Joint Research Chemistry
Laboratory
University of California
(UMR 2282)
University of California
Riverside, CA 92521 USA
;
_publ_contact_author_email       ' gbertrand@maill.ucr.edu  '
_publ_contact_author_fax         '(909) 787 4713'
_publ_section_title
;
 Synthesis, Reactivity, and Ligand Properties of a Stable Alkyl Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8670
_journal_page_last               8671
_journal_paper_doi               10.1021/ja047503f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C5.5 H11.5 N0.5'
_chemical_formula_weight         84.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   15.7564(6)
_cell_length_b                   10.8550(9)
_cell_length_c                   6.9155(12)
_cell_measurement_temperature    223(2)
_cell_volume                     1182.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8359
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.007(4)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0874P)^2^+0.1486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1239
_reflns_number_total             1537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047503fsi20040429_013312_2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      ' P n m a'
_cod_database_code               4112749