Complexes of an Anionic Gallium(I)N-Heterocyclic Carbene Analogue with Group 14 Element(II) Fragments: Synthetic, Structural and Theoretical Studies
Green, Shaun P.; Jones, Cameron; Lippert, Kai-Alexander; Mills, David P.; Stasch, Andreas; Inorganic Chemistry 45 (2006) 7242–7251; doi:10.1021/ic060851t

data_4332795
_publ_section_title
;
 Complexes of an Anionic Gallium(I)N-Heterocyclic Carbene Analogue with
 Group 14 Element(II) Fragments:&#x00A0; Synthetic, Structural and
 Theoretical Studies
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7242
_journal_page_last               7251
_journal_paper_doi               10.1021/ic060851t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C41 H59 Ga N2'
_chemical_formula_weight         649.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                109.23(3)
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                91.58(3)
_cell_formula_units_Z            4
_cell_length_a                   13.088(3)
_cell_length_b                   16.091(3)
_cell_length_c                   20.166(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3840.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49660
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         14935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+2.2544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                11122
_reflns_number_total             14935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060851tsup5.cif
_cod_data_source_block           compound8
_cod_original_cell_volume        3840.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332795