#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7015887
loop_
_publ_author_name
'Linti, Gerald'
'Zessin, Thomas'
_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         'C17 H31 Ga I2 N2'
_chemical_formula_sum            'C17 H31 Ga I2 N2'
_chemical_formula_weight         586.96
_chemical_name_common
diiodo-(N,N'-dicyclohexylneopentylamidinato)-gallium(iii)
_chemical_name_systematic
diiodo-(N,N'-dicyclohexylneopentylamidinato)-gallium(III)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.952(6)
_cell_length_b                   10.316(2)
_cell_length_c                   17.640(4)
_cell_measurement_temperature    200(2)
_cell_volume                     4264(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20006
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  0.5350
_exptl_absorpt_correction_T_min  0.2492
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2272
_exptl_crystal_recrystallization_method 'from toluene'
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0432
_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/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3457
_reflns_number_total             5052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           6
_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        4263.4(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7015887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.13509(2) 0.61786(5) 0.01056(3) 0.02613(13) Uani 1 1 d . . .
I1 I 0.217461(17) 0.46406(4) 0.09438(3) 0.04437(12) Uani 1 1 d . . .
I2 I 0.042622(18) 0.50100(4) -0.08297(3) 0.05110(14) Uani 1 1 d . . .
N1 N 0.13318(18) 0.7727(4) 0.0712(3) 0.0271(8) Uani 1 1 d . . .
N2 N 0.14563(17) 0.7744(4) -0.0402(2) 0.0263(8) Uani 1 1 d . . .
C1 C 0.14013(19) 0.8509(5) 0.0173(3) 0.0247(9) Uani 1 1 d . . .
C2 C 0.1418(2) 0.9981(5) 0.0234(3) 0.0294(10) Uani 1 1 d . . .
C3 C 0.0850(3) 1.0467(6) 0.0062(4) 0.0420(13) Uani 1 1 d . . .
H3A H 0.0777 1.0053 0.0490 0.063 Uiso 1 1 calc R . .
H3B H 0.0541 1.0250 -0.0558 0.063 Uiso 1 1 calc R . .
H3C H 0.0867 1.1409 0.0144 0.063 Uiso 1 1 calc R . .
C4 C 0.1512(3) 1.0658(6) -0.0447(4) 0.0467(15) Uani 1 1 d . . .
H4A H 0.1201 1.0432 -0.1063 0.070 Uiso 1 1 calc R . .
H4B H 0.1877 1.0378 -0.0348 0.070 Uiso 1 1 calc R . .
H4C H 0.1518 1.1599 -0.0365 0.070 Uiso 1 1 calc R . .
C5 C 0.1919(3) 1.0390(5) 0.1163(4) 0.0416(13) Uani 1 1 d . . .
H5A H 0.1884 0.9980 0.1632 0.062 Uiso 1 1 calc R . .
H5B H 0.1917 1.1335 0.1221 0.062 Uiso 1 1 calc R . .
H5C H 0.2277 1.0118 0.1235 0.062 Uiso 1 1 calc R . .
C6 C 0.1251(2) 0.7971(5) 0.1448(3) 0.0274(10) Uani 1 1 d . . .
H6A H 0.1349 0.8895 0.1646 0.033 Uiso 1 1 calc R . .
C7 C 0.0632(2) 0.7711(6) 0.1144(3) 0.0357(11) Uani 1 1 d . . .
H7A H 0.0525 0.6817 0.0904 0.043 Uiso 1 1 calc R . .
H7B H 0.0376 0.8318 0.0652 0.043 Uiso 1 1 calc R . .
C8 C 0.0551(2) 0.7876(6) 0.1930(4) 0.0397(13) Uani 1 1 d . . .
H8A H 0.0630 0.8785 0.2143 0.048 Uiso 1 1 calc R . .
H8B H 0.0150 0.7676 0.1722 0.048 Uiso 1 1 calc R . .
C9 C 0.0950(3) 0.6978(6) 0.2703(3) 0.0406(13) Uani 1 1 d . . .
H9A H 0.0904 0.7120 0.3215 0.049 Uiso 1 1 calc R . .
H9B H 0.0847 0.6067 0.2503 0.049 Uiso 1 1 calc R . .
C10 C 0.1563(3) 0.7208(6) 0.3014(4) 0.0439(13) Uani 1 1 d . . .
H10A H 0.1809 0.6569 0.3488 0.053 Uiso 1 1 calc R . .
H10B H 0.1680 0.8085 0.3282 0.053 Uiso 1 1 calc R . .
C11 C 0.1645(2) 0.7089(6) 0.2230(3) 0.0364(12) Uani 1 1 d . . .
H11A H 0.2046 0.7303 0.2448 0.044 Uiso 1 1 calc R . .
H11B H 0.1575 0.6180 0.2015 0.044 Uiso 1 1 calc R . .
C12 C 0.1437(2) 0.7963(5) -0.1242(3) 0.0284(10) Uani 1 1 d . . .
H12A H 0.1633 0.8800 -0.1193 0.034 Uiso 1 1 calc R . .
C13 C 0.0825(2) 0.8027(6) -0.2049(3) 0.0402(13) Uani 1 1 d . . .
H13A H 0.0634 0.8787 -0.1986 0.048 Uiso 1 1 calc R . .
H13B H 0.0619 0.7239 -0.2063 0.048 Uiso 1 1 calc R . .
C14 C 0.0798(3) 0.8133(6) -0.2938(4) 0.0497(15) Uani 1 1 d . . .
H14A H 0.0395 0.8111 -0.3452 0.060 Uiso 1 1 calc R . .
H14B H 0.0963 0.8974 -0.2956 0.060 Uiso 1 1 calc R . .
C15 C 0.1120(3) 0.7047(6) -0.3041(4) 0.0468(15) Uani 1 1 d . . .
H15A H 0.1117 0.7182 -0.3599 0.056 Uiso 1 1 calc R . .
H15B H 0.0926 0.6213 -0.3101 0.056 Uiso 1 1 calc R . .
C16 C 0.1732(3) 0.6981(6) -0.2234(4) 0.0442(14) Uani 1 1 d . . .
H16A H 0.1939 0.7772 -0.2215 0.053 Uiso 1 1 calc R . .
H16B H 0.1925 0.6224 -0.2299 0.053 Uiso 1 1 calc R . .
C17 C 0.1755(2) 0.6863(6) -0.1351(3) 0.0353(12) Uani 1 1 d . . .
H17A H 0.1584 0.6026 -0.1344 0.042 Uiso 1 1 calc R . .
H17B H 0.2158 0.6868 -0.0835 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 68.08(15) . . ?
N1 Ga1 C1 33.75(14) . . ?
N2 Ga1 C1 34.34(14) . . ?
N1 Ga1 I2 115.68(13) . . ?
N2 Ga1 I2 117.37(12) . . ?
C1 Ga1 I2 121.85(11) . . ?
N1 Ga1 I1 119.25(13) . . ?
N2 Ga1 I1 118.40(12) . . ?
C1 Ga1 I1 126.33(11) . . ?
I2 Ga1 I1 111.81(4) . . ?
C1 N1 C6 133.0(4) . . ?
C1 N1 Ga1 92.7(3) . . ?
C6 N1 Ga1 134.3(3) . . ?
C1 N2 C12 134.9(4) . . ?
C1 N2 Ga1 91.8(3) . . ?
C12 N2 Ga1 131.3(3) . . ?
N1 C1 N2 107.4(4) . . ?
N1 C1 C2 124.2(4) . . ?
N2 C1 C2 128.3(4) . . ?
N1 C1 Ga1 53.6(2) . . ?
N2 C1 Ga1 53.9(2) . . ?
C2 C1 Ga1 177.6(3) . . ?
C1 C2 C5 109.1(4) . . ?
C1 C2 C4 114.4(4) . . ?
C5 C2 C4 105.5(4) . . ?
C1 C2 C3 108.9(4) . . ?
C5 C2 C3 111.5(4) . . ?
C4 C2 C3 107.4(5) . . ?
N1 C6 C11 108.6(4) . . ?
N1 C6 C7 110.6(4) . . ?
C11 C6 C7 109.6(4) . . ?
C6 C7 C8 111.1(4) . . ?
C9 C8 C7 110.2(5) . . ?
C10 C9 C8 111.4(4) . . ?
C9 C10 C11 111.1(4) . . ?
C6 C11 C10 112.5(4) . . ?
N2 C12 C13 110.8(4) . . ?
N2 C12 C17 108.1(4) . . ?
C13 C12 C17 110.6(4) . . ?
C12 C13 C14 111.4(5) . . ?
C15 C14 C13 111.7(5) . . ?
C14 C15 C16 111.2(5) . . ?
C15 C16 C17 111.0(5) . . ?
C12 C17 C16 111.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.939(4) . ?
Ga1 N2 1.946(4) . ?
Ga1 C1 2.407(5) . ?
Ga1 I2 2.4909(11) . ?
Ga1 I1 2.5084(9) . ?
N1 C1 1.339(6) . ?
N1 C6 1.456(5) . ?
N2 C1 1.359(6) . ?
N2 C12 1.471(5) . ?
C1 C2 1.521(7) . ?
C2 C5 1.524(7) . ?
C2 C4 1.530(6) . ?
C2 C3 1.531(7) . ?
C6 C11 1.512(7) . ?
C6 C7 1.532(7) . ?
C7 C8 1.532(6) . ?
C8 C9 1.517(8) . ?
C9 C10 1.506(8) . ?
C10 C11 1.526(7) . ?
C12 C13 1.516(7) . ?
C12 C17 1.517(7) . ?
C13 C14 1.532(7) . ?
C14 C15 1.508(9) . ?
C15 C16 1.518(9) . ?
C16 C17 1.527(6) . ?
