#------------------------------------------------------------------------------
#$Date: 2017-06-01 05:33:16 +0300 (Thu, 01 Jun 2017) $
#$Revision: 197120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043169.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_7043169
loop_
_publ_author_name
'Gebhard, Maximilian'
'Hellwig, Malte'
'Kroll, Alexander'
'Rogalla, Detlef'
'Winter, Manuela'
'Mallick, Bert'
'Ludwig, Arne'
'Wiesing, Martin'
'Wieck, Andreas D.'
'Grundmeier, Guido'
'Devi, Anjana'
_publ_section_title
;
 New amidinate complexes of indium(III): Promising CVD precursors for
 transparent and conductive In2O3 thin films
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01280B
_journal_year                    2017
_chemical_formula_sum            'C24 H51 In N6'
_chemical_formula_weight         538.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.0982(5)
_cell_length_b                   16.0982(5)
_cell_length_c                   9.5045(3)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.253
_cell_measurement_theta_min      5.467
_cell_volume                     2133.12(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1869
_diffrn_reflns_theta_full        75.56
_diffrn_reflns_theta_max         75.56
_diffrn_reflns_theta_min         5.50
_exptl_absorpt_coefficient_mu    6.783
_exptl_absorpt_correction_T_max  0.5804
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+3.4788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                1869
_reflns_number_total             1869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01280b2.cif
_cod_data_source_block           cvd479
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7043169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
In1 In 0.0000 0.0000 0.95657(17) 0.02720(14) Uani 1 3 d S . .
N2 N 0.1356(4) 0.0210(5) 0.8585(6) 0.0345(11) Uani 1 1 d D . .
N1 N 0.0675(9) -0.0783(11) 1.0534(4) 0.0345(11) Uani 1 1 d D . .
C1 C 0.1491(5) -0.0316(5) 0.9565(7) 0.0372(16) Uani 1 1 d . A .
C2 C 0.2320(7) -0.0486(8) 0.9576(9) 0.054(2) Uani 1 1 d . . .
H2A H 0.2213 -0.0978 0.8879 0.081 Uiso 0.813(11) 1 calc PR A 1
H2B H 0.2382 -0.0704 1.0513 0.081 Uiso 0.813(11) 1 calc PR A 1
H2C H 0.2908 0.0111 0.9344 0.081 Uiso 0.813(11) 1 calc PR A 1
H2D H 0.2440 -0.0623 0.8638 0.081 Uiso 0.187(11) 1 d PR A 2
H2E H 0.2176 -0.1021 1.0178 0.081 Uiso 0.187(11) 1 d PR A 2
H2F H 0.2879 0.0076 0.9922 0.081 Uiso 0.187(11) 1 d PR A 2
C21B C 0.2088(11) 0.0822(11) 0.7450(16) 0.0362(16) Uani 0.813(11) 1 d P A 1
H21B H 0.2731 0.0903 0.7679 0.043 Uiso 0.813(11) 1 calc PR A 1
C22B C 0.1727(10) 0.0293(10) 0.6073(13) 0.0539(15) Uani 0.813(11) 1 d PD A 1
H22E H 0.1027 -0.0012 0.6038 0.081 Uiso 0.813(11) 1 calc PR A 1
H22F H 0.1913 -0.0200 0.5996 0.081 Uiso 0.813(11) 1 calc PR A 1
H22G H 0.2008 0.0746 0.5291 0.081 Uiso 0.813(11) 1 calc PR A 1
C23B C 0.2147(11) 0.1716(10) 0.7375(14) 0.0539(15) Uani 0.813(11) 1 d PD A 1
H23E H 0.1851 0.1813 0.8214 0.081 Uiso 0.813(11) 1 calc PR A 1
H23F H 0.1809 0.1742 0.6533 0.081 Uiso 0.813(11) 1 calc PR A 1
H23G H 0.2822 0.2222 0.7324 0.081 Uiso 0.813(11) 1 calc PR A 1
C21A C 0.193(3) 0.114(2) 0.775(4) 0.0362(16) Uani 0.187(11) 1 d PD A 2
H21A H 0.2528 0.1100 0.7815 0.043 Uiso 0.187(11) 1 calc PR A 2
C22A C 0.190(5) 0.104(4) 0.618(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H22A H 0.1388 0.1134 0.5801 0.081 Uiso 0.187(11) 1 calc PR A 2
H22B H 0.1775 0.0395 0.5936 0.081 Uiso 0.187(11) 1 calc PR A 2
H22C H 0.2517 0.1520 0.5783 0.081 Uiso 0.187(11) 1 calc PR A 2
C23A C 0.244(4) 0.215(3) 0.825(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H23A H 0.2887 0.2565 0.7525 0.081 Uiso 0.187(11) 1 calc PR A 2
H23B H 0.2795 0.2199 0.9113 0.081 Uiso 0.187(11) 1 calc PR A 2
H23C H 0.1972 0.2357 0.8448 0.081 Uiso 0.187(11) 1 calc PR A 2
C11 C 0.0660(7) -0.1402(11) 1.1632(12) 0.0362(16) Uani 1 1 d D A .
H11A H 0.1075 -0.1676 1.1366 0.043 Uiso 0.813(11) 1 calc PR A 1
H11B H 0.0683 -0.1969 1.1314 0.043 Uiso 0.187(11) 1 d PR A 2
C12A C -0.0355(9) -0.2174(9) 1.1695(11) 0.0539(15) Uani 0.813(11) 1 d P A 1
H12A H -0.0437 -0.2620 1.2455 0.081 Uiso 0.813(11) 1 calc PR A 1
H12B H -0.0537 -0.2520 1.0797 0.081 Uiso 0.813(11) 1 calc PR A 1
H12C H -0.0763 -0.1894 1.1873 0.081 Uiso 0.813(11) 1 calc PR A 1
C13A C 0.1020(13) -0.0834(12) 1.3094(14) 0.0539(15) Uani 0.813(11) 1 d P A 1
H13A H 0.0596 -0.0588 1.3367 0.081 Uiso 0.813(11) 1 calc PR A 1
H13B H 0.1676 -0.0298 1.2985 0.081 Uiso 0.813(11) 1 calc PR A 1
H13C H 0.1007 -0.1270 1.3825 0.081 Uiso 0.813(11) 1 calc PR A 1
C12B C -0.003(4) -0.169(4) 1.304(6) 0.0539(15) Uani 0.187(11) 1 d P A 2
H12D H 0.0247 -0.1901 1.3787 0.081 Uiso 0.187(11) 1 calc PR A 2
H12E H -0.0672 -0.2219 1.2806 0.081 Uiso 0.187(11) 1 calc PR A 2
H12F H -0.0068 -0.1137 1.3359 0.081 Uiso 0.187(11) 1 calc PR A 2
C13B C 0.163(2) -0.081(3) 1.241(4) 0.0539(15) Uani 0.187(11) 1 d PD A 2
H13D H 0.2093 -0.0303 1.1785 0.081 Uiso 0.187(11) 1 calc PR A 2
H13E H 0.1883 -0.1235 1.2669 0.081 Uiso 0.187(11) 1 calc PR A 2
H13F H 0.1539 -0.0523 1.3257 0.081 Uiso 0.187(11) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
N1 In1 N1 104.19(14) 2 3
N1 In1 N1 104.19(14) 2 .
N1 In1 N1 104.19(13) 3 .
N1 In1 N2 62.9(3) 2 2
N1 In1 N2 91.0(4) 3 2
N1 In1 N2 162.4(4) . 2
N1 In1 N2 162.4(4) 2 3
N1 In1 N2 62.9(3) 3 3
N1 In1 N2 91.0(4) . 3
N2 In1 N2 103.87(18) 2 3
N1 In1 N2 91.0(4) 2 .
N1 In1 N2 162.4(4) 3 .
N1 In1 N2 62.9(3) . .
N2 In1 N2 103.87(18) 2 .
N2 In1 N2 103.87(18) 3 .
N1 In1 C1 33.0(3) 2 2
N1 In1 C1 96.4(4) 3 2
N1 In1 C1 136.7(4) . 2
N2 In1 C1 30.0(2) 2 2
N2 In1 C1 132.2(2) 3 2
N2 In1 C1 101.2(2) . 2
N1 In1 C1 136.7(4) 2 3
N1 In1 C1 33.0(3) 3 3
N1 In1 C1 96.4(4) . 3
N2 In1 C1 101.2(2) 2 3
N2 In1 C1 30.0(2) 3 3
N2 In1 C1 132.2(2) . 3
C1 In1 C1 120.000(1) 2 3
N1 In1 C1 96.4(4) 2 .
N1 In1 C1 136.7(4) 3 .
N1 In1 C1 33.0(3) . .
N2 In1 C1 132.2(2) 2 .
N2 In1 C1 101.2(2) 3 .
N2 In1 C1 30.0(2) . .
C1 In1 C1 120.000(3) 2 .
C1 In1 C1 120.000(2) 3 .
C1 N2 C21A 140(2) . .
C1 N2 C21B 125.0(8) . .
C21A N2 C21B 27.8(17) . .
C1 N2 In1 94.0(4) . .
C21A N2 In1 115(2) . .
C21B N2 In1 140.1(7) . .
C11 N1 C1 120.8(6) . .
C11 N1 In1 148.0(7) . .
C1 N1 In1 90.9(5) . .
N2 C1 N1 111.8(6) . .
N2 C1 C2 124.1(7) . .
N1 C1 C2 123.8(7) . .
N2 C1 In1 56.0(3) . .
N1 C1 In1 56.1(3) . .
C2 C1 In1 179.5(6) . .
C23B C21B C22B 110.2(11) . .
C23B C21B N2 109.3(13) . .
C22B C21B N2 106.9(10) . .
C23A C21A C22A 114(3) . .
C23A C21A N2 130(3) . .
C22A C21A N2 116(3) . .
N1 C11 C12A 104.0(11) . .
N1 C11 C13B 105.0(15) . .
C12A C11 C13B 147.9(17) . .
N1 C11 C13A 111.0(13) . .
C12A C11 C13A 112.1(9) . .
C13B C11 C13A 43(2) . .
N1 C11 C12B 124(2) . .
C12A C11 C12B 55(2) . .
C13B C11 C12B 97(3) . .
C13A C11 C12B 57(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.233(5) 2
In1 N1 2.233(5) 3
In1 N1 2.233(5) .
In1 N2 2.238(6) 2
In1 N2 2.238(6) 3
In1 N2 2.238(6) .
In1 C1 2.692(7) 2
In1 C1 2.692(7) 3
In1 C1 2.692(7) .
N2 C1 1.348(10) .
N2 C21A 1.533(18) .
N2 C21B 1.537(16) .
N1 C11 1.434(18) .
N1 C1 1.467(13) .
C1 C2 1.489(11) .
C21B C23B 1.40(2) .
C21B C22B 1.51(2) .
C21A C23A 1.486(19) .
C21A C22A 1.499(19) .
C11 C12A 1.479(16) .
C11 C13B 1.554(18) .
C11 C13A 1.60(2) .
C11 C12B 1.65(5) .
