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_7015881
_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         'C51 H93 Ga3 I2 N6'
_chemical_formula_sum            'C51 H93 Ga3 I2 N6'
_chemical_formula_weight         1253.27
_chemical_name_common
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(ii)) -
N,N'-dicyclohexylneopentylamidinato-gallium(i)
;
_chemical_name_systematic
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(II))
-N,N'-dicyclohexylneopentylamidinato-gallium(I)
;
_chemical_temperature_decomposition 603
_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                81.06(3)
_cell_angle_beta                 77.42(3)
_cell_angle_gamma                69.29(3)
_cell_formula_units_Z            2
_cell_length_a                   12.293(3)
_cell_length_b                   13.507(3)
_cell_length_c                   18.197(4)
_cell_measurement_temperature    200(2)
_cell_volume                     2748.2(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 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.1954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26791
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  0.7698
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method 'from toluene'
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.946
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_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.656
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.656
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                5380
_reflns_number_total             12307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
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_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 '603
(dec)'. The value '603 (dec)' was changed to '603'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2748.2(10)
_cod_database_code               7015881