#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020933.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_4020933
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            'C14 H12 Se4'
_chemical_formula_weight         496.08
_chemical_name_common            9(3)
_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                 104.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.84900(10)
_cell_length_b                   9.9930(3)
_cell_length_c                   9.0890(3)
_cell_measurement_temperature    200(2)
_cell_volume                     778.37(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    2.117
_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               4020933
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 0.51223(6) 0.06731(5) 1.19919(6) 0.04858(19) Uani 1 1 d . . .
Se2 Se -0.02224(6) 0.56917(5) 0.73990(6) 0.04540(18) Uani 1 1 d . . .
C1 C 0.6559(5) 0.1850(4) 1.3387(5) 0.0379(13) Uani 1 1 d . . .
H1A H 0.5957 0.2461 1.3883 0.046 Uiso 1 1 calc R . .
H1B H 0.7252 0.1306 1.4188 0.046 Uiso 1 1 calc R . .
C3 C 0.3858(6) 0.1961(5) 1.0912(6) 0.0401(12) Uani 1 1 d . . .
C4 C 0.2999(6) 0.2771(5) 1.0170(5) 0.0378(13) Uani 1 1 d . . .
C5 C 0.2002(6) 0.3711(5) 0.9304(6) 0.0341(12) Uani 1 1 d . . .
C6 C 0.1143(6) 0.4490(5) 0.8538(5) 0.0385(12) Uani 1 1 d . . .
C8 C 0.1251(5) 0.6495(4) 0.6334(5) 0.0344(12) Uani 1 1 d . . .
H8A H 0.1779 0.5778 0.5899 0.041 Uiso 1 1 calc R . .
H8B H 0.0671 0.7064 0.5488 0.041 Uiso 1 1 calc R . .
C9 C 0.2461(5) 0.7334(4) 0.7427(5) 0.0303(11) Uani 1 1 d . . .
H9A H 0.1926 0.7944 0.7992 0.036 Uiso 1 1 calc R . .
H9B H 0.3150 0.6738 0.8173 0.036 Uiso 1 1 calc R . .
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 C3 1.823(5) . ?
Se1 C1 1.950(5) . ?
Se2 C6 1.831(5) . ?
Se2 C8 1.978(4) . ?
C1 C9 1.511(6) 3_667 ?
C3 C4 1.197(6) . ?
C4 C5 1.391(7) . ?
C5 C6 1.185(6) . ?
C8 C9 1.519(6) . ?
C9 C1 1.511(6) 3_667 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 21580176
