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_7015880
_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
;C52 H74 Ga2 I2 N4, 2(C4 H8
O)
;
_chemical_formula_sum            'C60 H90 Ga2 I2 N4 O2'
_chemical_formula_weight         1292.60
_chemical_name_common
;
diiodo-bis(N,N'-bis(2,6-diisopropylphenyl)ethylamidinato) -di-
gallium(ii) tetrahydrofurane solvate
;
_chemical_name_systematic
;
diiodo-bis(N,N'-bis(2,6-diisopropylphenyl)ethylamidinato)
-di-gallium(II) tetrahydrofurane solvate
;
_chemical_temperature_decomposition 513
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                96.71(3)
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                101.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.847(2)
_cell_length_b                   12.842(3)
_cell_length_c                   22.349(5)
_cell_measurement_temperature    200(2)
_cell_volume                     3027.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_sigmaI/netI    0.2590
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23545
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1324
_exptl_crystal_recrystallization_method 'from tetrahydrofurane'
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.649
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3830
_reflns_number_total             11042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           2a
_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 '513
(dec)'. The value '513 (dec)' was changed to '513'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3027.5(11)
_cod_database_code               7015880