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_7015885
_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
;C54 H99 Ga3 I N7, 3(C4 H8
O)
;
_chemical_formula_sum            'C66 H123 Ga3 I N7 O3'
_chemical_formula_weight         1398.77
_chemical_name_common
;
N,N'-dicyclohexylneopentylamidinato-isopropylimino-
gallium(ii)-N,N' -dicyclohexylneopentylamidinato-iodo-gallium(ii)-N,N' -
dicyclohexylneopentylamidinato-gallium(i)
;
_chemical_name_systematic
;
N,N'-dicyclohexylneopentylamidinato-isopropylimino-gallium(II)-N,N'
-dicyclohexylneopentylamidinato-iodo-gallium(II)-N,N'
-dicyclohexylneopentylamidinato-gallium(I)
;
_chemical_temperature_decomposition 533
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.184(3)
_cell_length_b                   30.314(6)
_cell_length_c                   17.950(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7145(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_sigmaI/netI    0.2570
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23360
_diffrn_reflns_theta_full        24.26
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.8727
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2952
_exptl_crystal_recrystallization_method 'from tetrahydrofurane'
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10854
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                4701
_reflns_number_total             10854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           4
_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 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '533
(dec)'. The value '533 (dec)' was changed to '533'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        7145(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7015885