Synthesis, structure and reactions of an amidinate stabilised trigallane.
Linti, Gerald; Zessin, Thomas; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5591–5598; doi:10.1039/c1dt10209e

data_7015886
_publ_section_title
;
 Synthesis, structure and reactions of an amidinate stabilised
 trigallane.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5591
_journal_page_last               5598
_journal_paper_doi               10.1039/c1dt10209e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C53 H99 Ga3 N6'
_chemical_formula_sum            'C53 H99 Ga3 N6'
_chemical_formula_weight         1029.54
_chemical_name_common
;
N,N'-dicyclohexylneopentylamidinato-ethyl-gallium(ii)-N,N' -
dicyclohexylneopentylamidinato-hydrido-gallium(ii)-N,N' -
dicyclohexylneopentylamidinato-gallium(i)
;
_chemical_name_systematic
;
N,N'-dicyclohexylneopentylamidinato-ethyl-gallium(II)-N,N'
-dicyclohexylneopentylamidinato-hydrido-gallium(II)-N,N'
-dicyclohexylneopentylamidinato-gallium(I)
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.634(3)
_cell_length_b                   20.821(4)
_cell_length_c                   21.296(4)
_cell_measurement_reflns_used    54866
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      5.0
_cell_volume                     5602(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_sigmaI/netI    0.2135
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54075
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.8234
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2208
_exptl_crystal_recrystallization_method 'from n-hexane'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         13382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                4061
_reflns_number_total             13382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5601.7(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015886