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_7015884
_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, 2(C4 H8
O)
;
_chemical_formula_sum            'C59 H109 Ga3 I2 N6 O2'
_chemical_formula_weight         1397.48
_chemical_name_common
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(ii))-
N,N' -dicyclohexylneopentylamidinato-gallium(i) tetrahydrofurane solvate
;
_chemical_name_systematic
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(II))-N,N'
-dicyclohexylneopentylamidinato-gallium(I) tetrahydrofurane solvate
;
_chemical_temperature_decomposition 603
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.486(3)
_cell_length_b                   22.613(5)
_cell_length_c                   21.158(4)
_cell_measurement_temperature    200(2)
_cell_volume                     6451(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 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1539
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37090
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.4323
_exptl_absorpt_correction_T_min  0.3763
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2880
_exptl_crystal_recrystallization_method 'from tetrahydrofurane'
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.506
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                5738
_reflns_number_total             11096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           3c
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015884