Group 9 and 11 Metal(I) Gallyl Complexes Stabilized by N-Heterocyclic Carbene Coordination: First Structural Characterization of Ga-M (M = Cu or Ag) Bonds
Green, Shaun P.; Jones, Cameron; Mills, David P.; Stasch, Andreas; Organometallics 26 (2007) 3424–; doi:10.1021/om700345m

data_4073465
_publ_section_title
;
 Group 9 and 11 Metal(I) Gallyl Complexes Stabilized by N-Heterocyclic
 Carbene Coordination: First Structural Characterization of
 Ga-M (M = Cu or Ag) Bonds
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3424
_journal_paper_doi               10.1021/om700345m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C48.5 H63.5 Au Ga N4'
_chemical_formula_weight         969.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   37.796(5)
_cell_length_b                   37.796(5)
_cell_length_c                   14.331(3)
_cell_measurement_temperature    150(2)
_cell_volume                     20472(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0449P)^2^+59.4026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                8593
_reflns_number_total             10035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700345m-file001.cif
_cod_data_source_block           compound6
_cod_original_cell_volume        20473(6)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C48.50 H63.50 Au Ga N4'
_cod_database_code               4073465