#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020941.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_4020941
loop_
_publ_author_name
'Daniel B. Werz'
'Rolf Gleiter'
'Frank Rominger'
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H24 Se6'
_chemical_formula_weight         786.19
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.8648(3)
_cell_length_b                   5.49490(10)
_cell_length_c                   25.2753(4)
_cell_measurement_temperature    298(2)
_cell_volume                     6231.06(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.676
_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               4020941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Se1 Se 0.071820(17) 0.21658(14) -0.43555(2) 0.0610(3) Uani 1 1 d . . .
Se2 Se 0.098587(16) 1.19353(10) -0.24088(5) 0.0640(2) Uani 1 1 d . . .
Se3 Se 0.07478(2) 0.28503(13) -0.04278(2) 0.0606(3) Uani 1 1 d . . .
C2 C 0.07323(15) 0.4447(13) -0.3821(3) 0.0597(19) Uani 1 1 d . . .
C3 C 0.07788(16) 0.6021(13) -0.3509(3) 0.0546(19) Uani 1 1 d . . .
C4 C 0.08398(19) 0.7868(15) -0.3152(4) 0.060(2) Uani 1 1 d . . .
C5 C 0.08922(15) 0.9507(13) -0.2871(3) 0.0586(18) Uani 1 1 d . . .
C7 C 0.10956(15) 0.9859(12) -0.1811(3) 0.0653(19) Uani 1 1 d . . .
H7A H 0.1258 0.8800 -0.1917 0.078 Uiso 1 1 calc R . .
H7B H 0.1166 1.0873 -0.1523 0.078 Uiso 1 1 calc R . .
C8 C 0.08403(19) 0.8332(13) -0.1619(3) 0.057(2) Uani 1 1 d . . .
H8A H 0.0765 0.7366 -0.1912 0.069 Uiso 1 1 calc R . .
H8B H 0.0681 0.9395 -0.1503 0.069 Uiso 1 1 calc R . .
C9 C 0.09260(17) 0.6621(12) -0.1162(3) 0.068(2) Uani 1 1 d . . .
H9A H 0.1081 0.5505 -0.1276 0.082 Uiso 1 1 calc R . .
H9B H 0.1002 0.7559 -0.0866 0.082 Uiso 1 1 calc R . .
C10 C 0.06523(16) 0.5215(12) -0.0996(3) 0.070(2) Uani 1 1 d . . .
H10A H 0.0572 0.4354 -0.1299 0.084 Uiso 1 1 calc R . .
H10B H 0.0501 0.6341 -0.0870 0.084 Uiso 1 1 calc R . .
C12 C 0.03787(17) 0.1445(11) -0.0439(3) 0.0547(18) Uani 1 1 d . . .
C13 C 0.01352(17) 0.0535(12) -0.0448(3) 0.0568(18) Uani 1 1 d . . .
C14 C 0.01827(17) 0.0133(16) -0.3948(3) 0.098(3) Uani 1 1 d . . .
H14A H 0.0247 0.0863 -0.3618 0.118 Uiso 1 1 calc R . .
H14B H 0.0272 -0.1470 -0.3973 0.118 Uiso 1 1 calc R . .
C15 C 0.02815(16) 0.1585(14) -0.4376(3) 0.080(2) Uani 1 1 d . . .
H15A H 0.0179 0.3137 -0.4367 0.096 Uiso 1 1 calc R . .
H15B H 0.0231 0.0786 -0.4706 0.096 Uiso 1 1 calc R . .
C21 C 0.0000 0.5000 -0.270(13) 0.51(4) Uani 1 2 d SU . .
C22 C -0.014(2) 0.50(4) -0.272(7) 0.51(3) Uani 1 1 d U . .
C23 C 0.0012(6) 0.226(6) -0.1862(6) 0.315(17) Uani 1 1 d U . .
C24 C 0.0033(10) 0.199(8) -0.2251(11) 0.41(2) Uani 1 1 d U . .
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
Se1 C2 1.845(8) . ?
Se1 C15 1.986(7) . ?
Se2 C5 1.822(8) . ?
Se2 C7 1.956(6) . ?
Se3 C12 1.827(8) . ?
Se3 C10 1.983(7) . ?
C2 C3 1.189(9) . ?
C3 C4 1.385(11) . ?
C4 C5 1.171(9) . ?
C7 C8 1.501(9) . ?
C8 C9 1.538(9) . ?
C9 C10 1.511(8) . ?
C12 C13 1.202(7) . ?
C13 C13 1.348(15) 2 ?
C14 C15 1.415(10) . ?
C14 C14 1.646(16) 2 ?
C21 C21 0.0001 2_565 ?
C21 C22 0.63(10) . ?
C21 C22 0.63(10) 2_565 ?
C22 C21 0.63(10) 2_565 ?
C22 C22 1.25(18) 2_565 ?
C22 C24 2.1(2) 2_565 ?
C23 C24 1.00(3) . ?
C24 C22 2.1(2) 2_565 ?
C24 C24 2.21(8) 2 ?
