#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021114.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_4021114
loop_
_publ_author_name
'Ken-Tsung Wong'
'Fu-Chuan Fang'
'Yi-Ming Cheng'
'Pi-Tai Chou'
'Gene-Hsiang Lee'
'Yu Wang'
_publ_section_title
;
 A New Series of Pyrimidine-Containing Linear Molecules:
 Their Elegant Crystal Structures and Intriguing Photophysical Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8038
_journal_page_last               8044
_journal_paper_doi               10.1021/jo048914h
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H20 N2 Si'
_chemical_formula_weight         376.52
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6168(5)
_cell_length_b                   11.2035(6)
_cell_length_c                   38.984(2)
_cell_measurement_temperature    295(2)
_cell_volume                     4200.3(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.191
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4021114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Si Si 0.54861(12) 0.27396(11) 0.20197(3) 0.0808(5) Uani 1 1 d . . .
N1 N 1.4345(3) -0.0198(2) -0.04837(6) 0.0504(7) Uani 1 1 d . . .
N2 N 1.4339(3) -0.2119(2) -0.02177(6) 0.0544(7) Uani 1 1 d . . .
C1 C 1.8232(3) -0.1831(3) -0.13787(8) 0.0555(9) Uani 1 1 d . . .
H1A H 1.7904 -0.1055 -0.1405 0.067 Uiso 1 1 calc R . .
C2 C 1.9203(4) -0.2278(3) -0.16045(9) 0.0674(10) Uani 1 1 d . . .
H2A H 1.9524 -0.1806 -0.1784 0.081 Uiso 1 1 calc R . .
C3 C 1.9701(3) -0.3423(3) -0.15649(9) 0.0639(10) Uani 1 1 d . . .
H3A H 2.0351 -0.3724 -0.1719 0.077 Uiso 1 1 calc R . .
C4 C 1.9242(3) -0.4118(3) -0.13002(9) 0.0585(9) Uani 1 1 d . . .
H4A H 1.9589 -0.4887 -0.1273 0.070 Uiso 1 1 calc R . .
C5 C 1.8267(3) -0.3683(3) -0.10740(8) 0.0526(8) Uani 1 1 d . . .
H5A H 1.7958 -0.4161 -0.0894 0.063 Uiso 1 1 calc R . .
C6 C 1.7743(3) -0.2537(3) -0.11124(7) 0.0454(8) Uani 1 1 d . . .
C7 C 1.6713(3) -0.2083(3) -0.08782(8) 0.0479(8) Uani 1 1 d . . .
C8 C 1.5851(3) -0.1725(3) -0.06829(8) 0.0480(8) Uani 1 1 d . . .
C9 C 1.4788(3) -0.1323(3) -0.04505(7) 0.0442(8) Uani 1 1 d . . .
C10 C 1.3357(3) 0.0138(3) -0.02665(8) 0.0499(8) Uani 1 1 d . . .
H10A H 1.3013 0.0911 -0.0285 0.060 Uiso 1 1 calc R . .
C11 C 1.2811(3) -0.0594(3) -0.00144(7) 0.0417(7) Uani 1 1 d . . .
C12 C 1.3360(3) -0.1732(3) -0.00064(8) 0.0522(8) Uani 1 1 d . . .
H12A H 1.3021 -0.2260 0.0158 0.063 Uiso 1 1 calc R . .
C13 C 1.1754(3) -0.0209(3) 0.02156(8) 0.0458(8) Uani 1 1 d . . .
C14 C 1.0867(3) 0.0104(3) 0.04143(8) 0.0466(8) Uani 1 1 d . . .
C15 C 0.9836(3) 0.0489(3) 0.06529(7) 0.0433(8) Uani 1 1 d . . .
C16 C 0.9345(3) 0.1656(3) 0.06471(8) 0.0507(8) Uani 1 1 d . . .
H16A H 0.9659 0.2177 0.0478 0.061 Uiso 1 1 calc R . .
C17 C 0.8406(3) 0.2052(3) 0.08862(8) 0.0511(8) Uani 1 1 d . . .
H17A H 0.8089 0.2836 0.0877 0.061 Uiso 1 1 calc R . .
C18 C 0.7922(3) 0.1290(3) 0.11425(7) 0.0468(8) Uani 1 1 d . B .
C19 C 0.8385(3) 0.0117(3) 0.11416(8) 0.0517(8) Uani 1 1 d . . .
H19A H 0.8049 -0.0411 0.1306 0.062 Uiso 1 1 calc R . .
C20 C 0.9329(3) -0.0282(3) 0.09029(8) 0.0487(8) Uani 1 1 d . . .
H20A H 0.9630 -0.1070 0.0909 0.058 Uiso 1 1 calc R . .
C21 C 0.7038(3) 0.1737(3) 0.14105(9) 0.0540(9) Uani 1 1 d . . .
C22 C 0.6365(4) 0.2138(3) 0.16451(9) 0.0643(10) Uani 1 1 d . B .
C23 C 0.4208(4) 0.3860(4) 0.18936(10) 0.0822(12) Uani 1 1 d . B .
H23A H 0.3583 0.3523 0.1728 0.123 Uiso 0.50 1 calc PR A 1
H23B H 0.4677 0.4534 0.1795 0.123 Uiso 0.50 1 calc PR A 1
H23C H 0.3693 0.4112 0.2092 0.123 Uiso 0.50 1 calc PR A 1
H23D H 0.4549 0.4489 0.1749 0.123 Uiso 0.50 1 d PR A 2
H23E H 0.3780 0.4198 0.2094 0.123 Uiso 0.50 1 d PR A 2
H23F H 0.3536 0.3394 0.1770 0.123 Uiso 0.50 1 d PR A 2
C24 C 0.4287(12) 0.1350(13) 0.2181(4) 0.105(4) Uani 0.50 1 d P B 1
H24A H 0.3655 0.1127 0.2001 0.158 Uiso 0.50 1 calc PR B 1
H24B H 0.3770 0.1585 0.2380 0.158 Uiso 0.50 1 calc PR B 1
H24C H 0.4872 0.0683 0.2236 0.158 Uiso 0.50 1 calc PR B 1
C25 C 0.6569(19) 0.3099(19) 0.2355(4) 0.150(8) Uani 0.50 1 d P B 1
H25B H 0.7146 0.3762 0.2291 0.226 Uiso 0.50 1 calc PR B 1
H25C H 0.7144 0.2425 0.2410 0.226 Uiso 0.50 1 calc PR B 1
H25D H 0.6022 0.3312 0.2552 0.226 Uiso 0.50 1 calc PR B 1
C24' C 0.5105(13) 0.1614(15) 0.2305(4) 0.121(5) Uani 0.50 1 d P B 2
H24E H 0.5937 0.1175 0.2357 0.181 Uiso 0.50 1 calc PR B 2
H24F H 0.4430 0.1086 0.2206 0.181 Uiso 0.50 1 calc PR B 2
H24G H 0.4736 0.1952 0.2513 0.181 Uiso 0.50 1 calc PR B 2
C25' C 0.6989(15) 0.3751(15) 0.2227(3) 0.108(5) Uani 0.50 1 d P B 2
H25A H 0.7223 0.4385 0.2072 0.161 Uiso 0.50 1 calc PR B 2
H25E H 0.7797 0.3269 0.2268 0.161 Uiso 0.50 1 calc PR B 2
H25F H 0.6666 0.4082 0.2440 0.161 Uiso 0.50 1 calc PR B 2
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
Si C24' 1.722(15) . ?
Si C25 1.720(17) . ?
Si C22 1.817(4) . ?
Si C23 1.824(4) . ?
Si C24 2.036(13) . ?
Si C25' 2.006(14) . ?
N1 C10 1.327(4) . ?
N1 C9 1.337(4) . ?
N2 C12 1.324(3) . ?
N2 C9 1.344(4) . ?
C1 C2 1.377(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.440(4) . ?
C7 C8 1.194(4) . ?
C8 C9 1.438(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.381(4) . ?
C11 C13 1.422(4) . ?
C13 C14 1.205(4) . ?
C14 C15 1.426(4) . ?
C15 C20 1.391(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.388(4) . ?
C18 C21 1.437(4) . ?
C19 C20 1.375(4) . ?
C21 C22 1.207(4) . ?
