#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101022.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_7101022
loop_
_publ_author_name
'Francois Diederich'
'Ivan Biaggio'
'Corinne Boudon'
'Jean-Paul Gisselbrecht'
'Maurice Gross'
'J.H. Lim'
'Joshua C. May'
'Tsuyoshi Michinobu'
'Paul Seiler'
_publ_section_title
;
A new class of organic donor-acceptor molecules with
large third-order optical nonlinearities
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417393g
_journal_year                    2005
_chemical_formula_moiety         'C26 H20 N6,2(CH2 Cl2)'
_chemical_formula_sum            'C28 H24 Cl4 N6'
_chemical_formula_weight         586.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.580(8)
_cell_angle_beta                 95.014(7)
_cell_angle_gamma                92.986(9)
_cell_formula_units_Z            2
_cell_length_a                   7.3661(1)
_cell_length_b                   9.5653(2)
_cell_length_c                   20.8690(4)
_cell_measurement_temperature    263(2)
_cell_volume                     1462.03(5)
_diffrn_ambient_temperature      263(2)
_exptl_crystal_density_diffrn    1.332
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101022
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0329(9) 0.1493(9) 0.2648(3) 0.050(2) Uani 1 d . . .
C2 C 0.0866(10) 0.2225(9) 0.2120(4) 0.054(2) Uani 1 d . . .
C3 C 0.1242(10) 0.2775(9) 0.1647(4) 0.054(2) Uani 1 d . . .
C4 C 0.1659(10) 0.3452(10) 0.1071(3) 0.055(2) Uani 1 d . . .
C5 C 0.2223(10) 0.4860(10) 0.1050(4) 0.062(2) Uani 1 d . . .
H5A H 0.2368 0.5399 0.1430 0.075 Uiso 1 calc R . .
C6 C 0.2567(10) 0.5470(10) 0.0490(4) 0.059(2) Uani 1 d . . .
H6A H 0.2923 0.6417 0.0490 0.070 Uiso 1 calc R . .
C7 C 0.2385(10) 0.4671(10) -0.0092(4) 0.059(2) Uani 1 d . . .
C8 C 0.1810(10) 0.3231(9) -0.0080(4) 0.054(2) Uani 1 d . . .
H8A H 0.1674 0.2685 -0.0459 0.065 Uiso 1 calc R . .
C9 C 0.1463(9) 0.2660(9) 0.0483(4) 0.055(2) Uani 1 d . . .
H9A H 0.1084 0.1717 0.0486 0.065 Uiso 1 calc R . .
N10 N 0.2726(8) 0.5284(8) -0.0658(3) 0.064(2) Uani 1 d . . .
C11 C 0.3295(11) 0.6758(10) -0.0682(4) 0.073(3) Uani 1 d . . .
H11A H 0.2454 0.7312 -0.0474 0.109 Uiso 1 calc R . .
H11B H 0.3312 0.7017 -0.1123 0.109 Uiso 1 calc R . .
H11C H 0.4495 0.6918 -0.0466 0.109 Uiso 1 calc R . .
C12 C 0.2558(12) 0.4475(11) -0.1271(4) 0.078(3) Uani 1 d . . .
H12A H 0.3195 0.3629 -0.1219 0.117 Uiso 1 calc R . .
H12B H 0.3078 0.5023 -0.1595 0.117 Uiso 1 calc R . .
H12C H 0.1293 0.4245 -0.1400 0.117 Uiso 1 calc R . .
C13 C 0.0364(10) 0.2308(8) 0.3282(3) 0.050(2) Uani 1 d . . .
C14 C 0.1939(10) 0.2236(8) 0.3730(3) 0.048(2) Uani 1 d . . .
C15 C 0.2213(11) 0.2953(10) 0.4324(4) 0.063(2) Uani 1 d . . .
H15A H 0.1332 0.3551 0.4439 0.076 Uiso 1 calc R . .
C16 C 0.3698(11) 0.2819(10) 0.4737(4) 0.068(3) Uani 1 d . . .
H16A H 0.3808 0.3334 0.5125 0.082 Uiso 1 calc R . .
C17 C 0.5081(10) 0.1932(10) 0.4605(4) 0.059(2) Uani 1 d . . .
C18 C 0.4857(10) 0.1208(9) 0.4012(4) 0.055(2) Uani 1 d . . .
H18A H 0.5748 0.0619 0.3896 0.066 Uiso 1 calc R . .
C19 C 0.3343(10) 0.1355(9) 0.3599(4) 0.056(2) Uani 1 d . . .
H19A H 0.3232 0.0846 0.3210 0.068 Uiso 1 calc R . .
N20 N 0.6550(9) 0.1798(8) 0.5017(3) 0.071(2) Uani 1 d . . .
C21 C 0.6863(15) 0.2647(13) 0.5625(4) 0.103(4) Uani 1 d . . .
H21A H 0.6813 0.3622 0.5533 0.155 Uiso 1 calc R . .
H21B H 0.8041 0.2475 0.5833 0.155 Uiso 1 calc R . .
H21C H 0.5937 0.2393 0.5904 0.155 Uiso 1 calc R . .
C22 C 0.7994(11) 0.0860(12) 0.4889(4) 0.081(3) Uani 1 d . . .
H22A H 0.7459 -0.0001 0.4693 0.121 Uiso 1 calc R . .
H22B H 0.8681 0.0669 0.5287 0.121 Uiso 1 calc R . .
H22C H 0.8790 0.1298 0.4605 0.121 Uiso 1 calc R . .
C23 C -0.1155(11) 0.3052(9) 0.3336(3) 0.053(2) Uani 1 d . . .
C24 C -0.2605(13) 0.2955(9) 0.2828(4) 0.066(2) Uani 1 d . . .
N25 N -0.3787(11) 0.2878(9) 0.2426(4) 0.081(2) Uani 1 d . . .
C26 C -0.1488(11) 0.3959(12) 0.3868(4) 0.072(3) Uani 1 d . . .
N27 N -0.1820(11) 0.4643(11) 0.4282(4) 0.095(3) Uani 1 d . . .
C28 C -0.0232(10) 0.0124(10) 0.2604(4) 0.059(2) Uani 1 d . . .
C29 C -0.0791(11) -0.0623(10) 0.3162(5) 0.066(2) Uani 1 d . . .
N30 N -0.1242(12) -0.1166(9) 0.3604(4) 0.087(3) Uani 1 d . . .
C31 C -0.0309(12) -0.0673(11) 0.2005(5) 0.071(3) Uani 1 d . . .
N32 N -0.0326(14) -0.1229(12) 0.1523(4) 0.112(3) Uani 1 d . . .
C100 C 0.456(2) 0.0137(15) 0.1538(9) 0.167(7) Uani 1 d . . .
H20A H 0.5467 0.0904 0.1634 0.200 Uiso 1 calc R . .
H20B H 0.3370 0.0525 0.1532 0.200 Uiso 1 calc R . .
Cl1 Cl 0.4744(5) -0.0929(5) 0.21064(18) 0.1479(16) Uani 1 d . . .
Cl2 Cl 0.4826(9) -0.0551(5) 0.07476(19) 0.188(2) Uani 1 d . . .
C200 C 0.3683(14) 0.5242(13) 0.2909(6) 0.106(4) Uani 1 d . . .
H21D H 0.3668 0.4641 0.3276 0.127 Uiso 1 calc R . .
H21E H 0.3759 0.4645 0.2530 0.127 Uiso 1 calc R . .
Cl3 Cl 0.5606(4) 0.6331(4) 0.30114(19) 0.1289(13) Uani 1 d . . .
Cl4 Cl 0.1639(4) 0.6056(3) 0.28258(14) 0.1075(11) Uani 1 d . . .
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
C1 C28 1.351(11) . ?
C1 C2 1.396(12) . ?
C1 C13 1.514(11) . ?
C2 C3 1.178(11) . ?
C3 C4 1.431(12) . ?
C4 C5 1.392(11) . ?
C4 C9 1.416(11) . ?
C5 C6 1.358(11) . ?
C6 C7 1.409(11) . ?
C7 N10 1.371(10) . ?
C7 C8 1.422(11) . ?
C8 C9 1.349(10) . ?
N10 C11 1.453(11) . ?
N10 C12 1.469(11) . ?
C13 C23 1.367(10) . ?
C13 C14 1.431(10) . ?
C14 C15 1.394(11) . ?
C14 C19 1.407(10) . ?
C15 C16 1.347(11) . ?
C16 C17 1.401(11) . ?
C17 N20 1.335(10) . ?
C17 C18 1.395(11) . ?
C18 C19 1.364(10) . ?
N20 C22 1.464(11) . ?
N20 C21 1.481(11) . ?
C23 C24 1.434(13) . ?
C23 C26 1.437(13) . ?
C24 N25 1.153(11) . ?
C26 N27 1.121(11) . ?
C28 C31 1.440(14) . ?
C28 C29 1.463(13) . ?
C29 N30 1.137(11) . ?
C31 N32 1.123(12) . ?
C100 Cl1 1.587(14) . ?
C100 Cl2 1.788(18) . ?
C200 Cl3 1.709(11) . ?
C200 Cl4 1.728(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150533
