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_4332791
_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            'C46 H90 Ga Ge K N4 Si4'
_chemical_formula_weight         992.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   21.370(4)
_cell_length_b                   14.035(3)
_cell_length_c                   38.065(8)
_cell_measurement_temperature    150(2)
_cell_volume                     11417(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            100746
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         22380
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+12.6338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                18216
_reflns_number_total             22380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060851tsup1.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4332791