Metal complexes with carbene ligands stabilized by lateral enamines
Manuel Alcarazo; Karin Radkowski; Richard Goddard; Alois Furstner; Chem.Commun. 47 (2011) 776–; doi:10.1039/c0cc03128c

data_7105804
_publ_section_title
;
 Metal complexes with carbene ligands stabilized by lateral enamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              776
_journal_paper_doi               10.1039/c0cc03128c
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'acetonitrile, diethylether'
_chemical_formula_moiety         'C11 H13 Cl N 1+, B F4 1-'
_chemical_formula_sum            'C11 H13 B Cl F4 N'
_chemical_formula_weight         281.48
_chemical_name_systematic
;
3-phenyl-3-chloro-prop-2-enyliden-1-yl-dimethylammonium tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                AVM-AB-403-01
_audit_creation_date             2010-07-13
_cell_angle_alpha                90.00
_cell_angle_beta                 98.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8239(4)
_cell_length_b                   10.3513(5)
_cell_length_c                   18.4709(9)
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.49
_cell_measurement_theta_min      4.84
_cell_volume                     1291.09(12)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28914
_diffrn_reflns_theta_full        69.18
_diffrn_reflns_theta_max         69.18
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    2.926
_exptl_absorpt_correction_T_max  0.75043
_exptl_absorpt_correction_T_min  0.36356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0523P)^2^+0.5195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                2059
_reflns_number_total             2381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03128C.TXT
_cod_data_source_block           12
_cod_original_cell_volume        1291.08(12)
_cod_original_sg_symbol_Hall     -p2ybc
_cod_database_code               7105804