#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:29:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179898 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/94/7019436.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_7019436
loop_
_publ_author_name
'Aprile, Antonino'
'Wilson, David D. J.'
'Richards, Anne F.'
_publ_section_title
;
 The synthesis and characterization of mono and dinuclear group 13
 complexes derived from a Schiff base.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8550
_journal_page_last               8555
_journal_paper_doi               10.1039/c2dt30375b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C31 H44 Cl2 In2 N4 O4'
_chemical_formula_weight         837.24
_chemical_name_common            (((NO)InCl))2.PhMe
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.674(7)
_cell_angle_beta                 110.084(7)
_cell_angle_gamma                112.240(8)
_cell_formula_units_Z            1
_cell_length_a                   9.4301(7)
_cell_length_b                   9.6908(9)
_cell_length_c                   11.2031(9)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.4643
_cell_measurement_theta_min      2.7464
_cell_volume                     878.10(15)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3281
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5976
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.545
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3054
_reflns_number_total             3427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30375b.txt
_cod_data_source_block           g:\nogrp1~1\revfil~1\ar287a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        878.10(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.11297(5) -0.01188(5) 0.40448(4) 0.0188(2) Uani 1 1 d . . .
Cl1 Cl 0.1404(2) -0.2203(2) 0.30374(19) 0.0312(4) Uani 1 1 d . . .
O1 O -0.0469(7) 0.0109(6) 0.2304(5) 0.0285(11) Uani 1 1 d . . .
O2 O 0.0386(6) 0.1526(5) 0.5007(5) 0.0216(10) Uani 1 1 d . . .
N1 N 0.3158(7) 0.1829(7) 0.3898(6) 0.0250(13) Uani 1 1 d . . .
N2 N 0.3081(7) 0.0321(7) 0.5965(6) 0.0233(12) Uani 1 1 d . . .
C1 C -0.0022(10) 0.1075(10) 0.1584(8) 0.0303(16) Uani 1 1 d . . .
C2 C 0.1556(11) 0.2171(10) 0.1825(8) 0.0342(18) Uani 1 1 d . . .
H2 H 0.1651 0.2764 0.1165 0.041 Uiso 1 1 calc R . .
C3 C 0.3055(10) 0.2536(8) 0.2916(8) 0.0283(16) Uani 1 1 d . . .
C4 C -0.1396(12) 0.0935(12) 0.0356(9) 0.044(2) Uani 1 1 d . . .
H4A H -0.1980 -0.0121 -0.0069 0.067 Uiso 1 1 calc R . .
H4B H -0.0942 0.1567 -0.0212 0.067 Uiso 1 1 calc R . .
H4C H -0.2169 0.1269 0.0543 0.067 Uiso 1 1 calc R . .
C5 C 0.4541(12) 0.3823(10) 0.2872(10) 0.041(2) Uani 1 1 d . . .
H5A H 0.4778 0.4725 0.3441 0.061 Uiso 1 1 calc R . .
H5B H 0.4322 0.4032 0.1988 0.061 Uiso 1 1 calc R . .
H5C H 0.5495 0.3555 0.3159 0.061 Uiso 1 1 calc R . .
C6 C 0.4723(9) 0.2226(9) 0.4996(8) 0.0294(16) Uani 1 1 d . . .
H6A H 0.5416 0.3319 0.5115 0.035 Uiso 1 1 calc R . .
H6B H 0.5333 0.1660 0.4827 0.035 Uiso 1 1 calc R . .
C7 C 0.4375(9) 0.1838(9) 0.6226(7) 0.0276(15) Uani 1 1 d . . .
H7A H 0.5396 0.1895 0.6921 0.033 Uiso 1 1 calc R . .
H7B H 0.4023 0.2577 0.6518 0.033 Uiso 1 1 calc R . .
C10 C 0.3155(9) -0.0685(8) 0.6722(7) 0.0251(15) Uani 1 1 d . . .
C12 C 0.4648(11) -0.0410(10) 0.7918(9) 0.0367(18) Uani 1 1 d . . .
H12A H 0.5632 -0.0102 0.7697 0.055 Uiso 1 1 calc R . .
H12B H 0.4499 -0.1340 0.8291 0.055 Uiso 1 1 calc R . .
H12C H 0.4788 0.0392 0.8545 0.055 Uiso 1 1 calc R . .
C8 C -0.0176(9) 0.2494(8) 0.4362(7) 0.0237(14) Uani 1 1 d . . .
C11 C 0.1141(10) 0.4052(8) 0.4576(9) 0.0323(17) Uani 1 1 d . . .
H11A H 0.1588 0.4499 0.5486 0.048 Uiso 1 1 calc R . .
H11B H 0.0666 0.4679 0.4041 0.048 Uiso 1 1 calc R . .
H11C H 0.2030 0.3995 0.4342 0.048 Uiso 1 1 calc R . .
C9 C -0.1772(9) 0.2138(8) 0.3573(7) 0.0259(15) Uani 1 1 d . . .
H9 H -0.2004 0.2929 0.3173 0.031 Uiso 1 1 calc R . .
C18 C 0.661(3) 0.5989(18) 1.0697(17) 0.107(16) Uani 0.50 1 d PDU A -1
H18 H 0.7701 0.6723 1.1166 0.129 Uiso 0.50 1 calc PR A -1
C19 C 0.528(3) 0.6216(18) 1.0418(17) 0.093(12) Uani 0.50 1 d PRDU A -1
H19 H 0.5440 0.7209 1.0708 0.111 Uiso 0.50 1 calc PR A -1
C17 C 0.624(3) 0.4599(18) 1.0235(17) 0.089(13) Uani 0.50 1 d PRDU A -1
H17 H 0.7166 0.4345 1.0464 0.107 Uiso 0.50 1 calc PR A -1
C13 C 0.223(3) 0.5650(18) 0.9576(17) 0.117(14) Uani 0.50 1 d PRDU A -1
H13A H 0.2147 0.5798 1.0414 0.175 Uiso 0.50 1 calc PR A -1
H13B H 0.1185 0.4863 0.8982 0.175 Uiso 0.50 1 calc PR A -1
H13C H 0.2440 0.6598 0.9227 0.175 Uiso 0.50 1 calc PR A -1
C14 C 0.357(3) 0.5188(18) 0.9733(17) 0.097(14) Uani 0.50 1 d PRDU A -1
C15 C 0.321(3) 0.3682(18) 0.9159(17) 0.088(11) Uani 0.50 1 d PRDU A -1
H15 H 0.2123 0.2971 0.8651 0.105 Uiso 0.50 1 calc PR A -1
C16 C 0.471(3) 0.3365(18) 0.9448(17) 0.080(10) Uani 0.50 1 d PRDU A -1
H16 H 0.4659 0.2426 0.9139 0.096 Uiso 0.50 1 calc PR A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
O O 0.0106 0.0060 '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
O1 In1 O2 107.1(2) . 2_556
O1 In1 N1 89.9(2) . .
O2 In1 N1 156.0(2) 2_556 .
O1 In1 N2 164.3(2) . .
O2 In1 N2 81.9(2) 2_556 .
N1 In1 N2 78.1(2) . .
O1 In1 O2 85.4(2) . .
O2 In1 O2 75.63(19) 2_556 .
N1 In1 O2 89.2(2) . .
N2 In1 O2 84.4(2) . .
O1 In1 Cl1 92.96(16) . .
O2 In1 Cl1 94.52(14) 2_556 .
N1 In1 Cl1 101.69(17) . .
N2 In1 Cl1 99.28(16) . .
O2 In1 Cl1 168.97(13) . .
C1 O1 In1 124.7(5) . .
C8 O2 In1 115.3(4) . 2_556
C8 O2 In1 122.1(4) . .
In1 O2 In1 104.37(19) 2_556 .
C3 N1 C6 122.0(6) . .
C3 N1 In1 124.6(5) . .
C6 N1 In1 113.3(5) . .
C10 N2 C7 123.9(6) . .
C10 N2 In1 124.7(5) . .
C7 N2 In1 111.1(5) . .
O1 C1 C2 127.4(8) . .
O1 C1 C4 113.7(7) . .
C2 C1 C4 119.0(8) . .
C1 C2 C3 129.7(8) . .
C1 C2 H2 115.2 . .
C3 C2 H2 115.2 . .
N1 C3 C2 123.5(7) . .
N1 C3 C5 120.9(8) . .
C2 C3 C5 115.6(7) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 109.8(6) . .
N1 C6 H6A 109.7 . .
C7 C6 H6A 109.7 . .
N1 C6 H6B 109.7 . .
C7 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N2 C7 C6 109.8(6) . .
N2 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N2 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N2 C10 C9 120.4(7) . 2_556
N2 C10 C12 122.6(7) . .
C9 C10 C12 117.1(7) 2_556 .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C8 C9 125.0(6) . .
O2 C8 C11 113.6(6) . .
C9 C8 C11 121.4(7) . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C9 C10 127.0(7) . 2_556
C8 C9 H9 116.5 . .
C10 C9 H9 116.5 2_556 .
C19 C18 C17 109.6 . .
C19 C18 H18 125.2 . .
C17 C18 H18 125.2 . .
C18 C19 C14 129.9 . .
C18 C19 H19 115.1 . .
C14 C19 H19 115.1 . .
C18 C17 C16 133.4 . .
C18 C17 H17 113.3 . .
C16 C17 H17 113.3 . .
C19 C14 C15 119.1 . .
C19 C14 C13 121.3 . .
C15 C14 C13 119.6 . .
C14 C15 C16 113.1 . .
C14 C15 H15 123.5 . .
C16 C15 H15 123.5 . .
C17 C16 C15 114.7 . .
C17 C16 H16 122.6 . .
C15 C16 H16 122.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.090(5) .
In1 O2 2.153(5) 2_556
In1 N1 2.177(6) .
In1 N2 2.205(6) .
In1 O2 2.349(5) .
In1 Cl1 2.4421(19) .
O1 C1 1.287(10) .
O2 C8 1.346(9) .
O2 In1 2.153(5) 2_556
N1 C3 1.298(10) .
N1 C6 1.466(10) .
N2 C10 1.306(10) .
N2 C7 1.457(9) .
C1 C2 1.391(12) .
C1 C4 1.493(12) .
C2 C3 1.429(12) .
C2 H2 0.9500 .
C3 C5 1.500(11) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.542(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C10 C9 1.448(10) 2_556
C10 C12 1.503(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C8 C9 1.361(11) .
C8 C11 1.499(10) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C9 C10 1.448(10) 2_556
C9 H9 0.9500 .
C18 C19 1.2945 .
C18 C17 1.3065 .
C18 H18 0.9500 .
C19 C14 1.4431 .
C19 H19 0.9500 .
C17 C16 1.4446 .
C17 H17 0.9500 .
C13 C14 1.4579 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.4521 .
C15 C16 1.4863 .
C15 H15 0.9500 .
C16 H16 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 In1 O1 C1 167.2(6) 2_556 .
N1 In1 O1 C1 4.5(6) . .
N2 In1 O1 C1 44.0(11) . .
O2 In1 O1 C1 93.8(6) . .
Cl1 In1 O1 C1 -97.2(6) . .
O1 In1 O2 C8 -24.1(5) . .
O2 In1 O2 C8 -133.0(6) 2_556 .
N1 In1 O2 C8 65.8(5) . .
N2 In1 O2 C8 143.9(5) . .
Cl1 In1 O2 C8 -105.7(8) . .
O1 In1 O2 In1 108.9(2) . 2_556
O2 In1 O2 In1 0.0 2_556 2_556
N1 In1 O2 In1 -161.1(3) . 2_556
N2 In1 O2 In1 -83.0(2) . 2_556
Cl1 In1 O2 In1 27.3(8) . 2_556
O1 In1 N1 C3 -5.2(6) . .
O2 In1 N1 C3 -140.8(6) 2_556 .
N2 In1 N1 C3 -175.0(6) . .
O2 In1 N1 C3 -90.5(6) . .
Cl1 In1 N1 C3 87.8(6) . .
O1 In1 N1 C6 178.6(5) . .
O2 In1 N1 C6 43.0(8) 2_556 .
N2 In1 N1 C6 8.8(5) . .
O2 In1 N1 C6 93.3(5) . .
Cl1 In1 N1 C6 -88.4(5) . .
O1 In1 N2 C10 162.8(7) . .
O2 In1 N2 C10 36.8(6) 2_556 .
N1 In1 N2 C10 -156.6(6) . .
O2 In1 N2 C10 113.0(6) . .
Cl1 In1 N2 C10 -56.5(6) . .
O1 In1 N2 C7 -23.1(10) . .
O2 In1 N2 C7 -149.2(5) 2_556 .
N1 In1 N2 C7 17.5(5) . .
O2 In1 N2 C7 -72.9(5) . .
Cl1 In1 N2 C7 117.6(4) . .
In1 O1 C1 C2 -2.3(12) . .
In1 O1 C1 C4 176.6(5) . .
O1 C1 C2 C3 -1.7(15) . .
C4 C1 C2 C3 179.4(9) . .
C6 N1 C3 C2 179.4(7) . .
In1 N1 C3 C2 3.5(11) . .
C6 N1 C3 C5 -1.1(11) . .
In1 N1 C3 C5 -177.0(6) . .
C1 C2 C3 N1 1.0(14) . .
C1 C2 C3 C5 -178.6(9) . .
C3 N1 C6 C7 151.7(7) . .
In1 N1 C6 C7 -32.0(7) . .
C10 N2 C7 C6 134.6(7) . .
In1 N2 C7 C6 -39.5(7) . .
N1 C6 C7 N2 47.2(8) . .
C7 N2 C10 C9 176.5(7) . 2_556
In1 N2 C10 C9 -10.2(10) . 2_556
C7 N2 C10 C12 -3.9(11) . .
In1 N2 C10 C12 169.4(6) . .
In1 O2 C8 C9 -44.6(9) 2_556 .
In1 O2 C8 C9 83.8(8) . .
In1 O2 C8 C11 135.9(5) 2_556 .
In1 O2 C8 C11 -95.7(7) . .
O2 C8 C9 C10 0.2(13) . 2_556
C11 C8 C9 C10 179.6(7) . 2_556
C17 C18 C19 C14 1.0 . .
C19 C18 C17 C16 4.3 . .
C18 C19 C14 C15 -5.1 . .
C18 C19 C14 C13 176.7 . .
C19 C14 C15 C16 4.0 . .
C13 C14 C15 C16 -177.8 . .
C18 C17 C16 C15 -4.7 . .
C14 C15 C16 C17 -0.1 . .
