#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:24:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178387 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020935.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_4020935
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            'C18 H20 Se4'
_chemical_formula_weight         552.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5218(2)
_cell_length_b                   17.4976(7)
_cell_length_c                   13.9348(6)
_cell_measurement_temperature    200(2)
_cell_volume                     1101.93(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.664
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.77536(7) 0.464665(18) 0.89182(2) 0.03113(11) Uani 1 1 d . . .
Se2 Se 0.71270(8) 0.813987(18) 0.48270(2) 0.03612(12) Uani 1 1 d . . .
C1 C 0.5159(8) 0.69459(19) 0.3363(3) 0.0372(8) Uani 1 1 d . . .
C2 C 0.5969(8) 0.74053(19) 0.3963(2) 0.0359(8) Uani 1 1 d . . .
C4 C 0.9513(8) 0.74902(19) 0.5696(2) 0.0356(8) Uani 1 1 d . . .
H4A H 1.0981 0.7211 0.5317 0.043 Uiso 1 1 calc R . .
H4B H 1.0617 0.7820 0.6161 0.043 Uiso 1 1 calc R . .
C5 C 0.7721(7) 0.69170(18) 0.6244(2) 0.0312(8) Uani 1 1 d . . .
H5A H 0.6664 0.6573 0.5784 0.037 Uiso 1 1 calc R . .
H5B H 0.6224 0.7191 0.6616 0.037 Uiso 1 1 calc R . .
C6 C 0.9677(7) 0.64449(18) 0.6922(2) 0.0318(7) Uani 1 1 d . . .
H6A H 1.0707 0.6791 0.7386 0.038 Uiso 1 1 calc R . .
H6B H 1.1202 0.6183 0.6548 0.038 Uiso 1 1 calc R . .
C7 C 0.7951(7) 0.58472(18) 0.7476(2) 0.0295(7) Uani 1 1 d . . .
H7A H 0.6445 0.6108 0.7858 0.035 Uiso 1 1 calc R . .
H7B H 0.6902 0.5504 0.7014 0.035 Uiso 1 1 calc R . .
C8 C 0.9943(7) 0.53729(17) 0.8142(2) 0.0301(7) Uani 1 1 d . . .
H8A H 1.1089 0.5720 0.8575 0.036 Uiso 1 1 calc R . .
H8B H 1.1368 0.5088 0.7753 0.036 Uiso 1 1 calc R . .
C10 C 0.6546(8) 0.40043(18) 0.7945(2) 0.0341(8) Uani 1 1 d . . .
C11 C 0.5733(8) 0.3564(2) 0.7333(2) 0.0366(8) Uani 1 1 d . . .
C20 C 0.3492(19) 0.5026(5) 0.5070(6) 0.129(3) Uani 1 1 d . . .
C21 C -0.030(8) 0.5347(7) 0.4580(9) 0.288(10) Uani 1 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
Se1 C10 1.831(3) . ?
Se1 C8 1.959(3) . ?
Se2 C2 1.826(3) . ?
Se2 C4 1.958(3) . ?
C1 C2 1.207(5) . ?
C1 C11 1.369(5) 3_666 ?
C4 C5 1.512(4) . ?
C5 C6 1.518(4) . ?
C6 C7 1.529(4) . ?
C7 C8 1.519(4) . ?
C10 C11 1.197(5) . ?
C11 C1 1.369(5) 3_666 ?
C20 C20 1.387(17) 3_666 ?
C20 C21 1.67(3) 3_566 ?
C20 C21 1.91(3) . ?
C21 C20 1.67(3) 3_566 ?
C21 C21 1.70(2) 3_566 ?
