A Carbene Analogue with Low-Valent Gallium as a Heteroatom in a quasi-Aromatic Imidazolate Anion
Eva S. Schmidt; Alexander Jockisch; Hubert Schmidbaur; Journal of the American Chemical Society 121 (1999) 9758–9759; doi:10.1021/ja9928780

data_4116564
_publ_contact_author
;
   Prof. Dr. H. Schmidbaur
   Anorganisch-chemisches Institut
   der Technischen Universit\"at M\"unchen
   Lichtenbergstra\"se 4
   D-85747 Garching
   Germany
;
_publ_contact_author_email       H.Schmidbaur@lrz.tum.de
_publ_contact_author_fax         '++49 89 2891-3125'
_publ_contact_author_phone       '++49 89 2891-3130'
_publ_section_title
;
 A Carbene Analogue with Low-Valent Gallium as a Heteroatom in a
 quasi-Aromatic Imidazolate Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9758
_journal_page_last               9759
_journal_paper_doi               10.1021/ja9928780
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C20 H40 Cl2 Ga2 N4'
_chemical_formula_weight         546.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   61.445(13)
_cell_length_b                   10.4410(10)
_cell_length_c                   29.371(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     18468(8)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius 1989)'
_computing_data_reduction        'SDP-PLUS (Enraf-Nonius 1988)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 '
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16523
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        19.4
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       'transparent block '
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         16188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0464P)^2^+152.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                10614
_reflns_number_total             16188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9928780_2.cif
_cod_data_source_block           compound_1
_cod_database_code               4116564