#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/28/4062858.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_4062858
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C16 H16 Se2'
_chemical_formula_weight         366.21
_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                 98.559(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2196(7)
_cell_length_b                   4.8868(4)
_cell_length_c                   16.9818(14)
_cell_measurement_temperature    293(2)
_cell_volume                     674.52(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.803
_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 

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H32 Se4'
_cod_original_formula_weight         732.42
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062858
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
Se Se 0.82673(7) 0.06235(13) 0.12420(4) 0.0405(3) Uani 1 1 d . . .
C1 C 0.7588(6) 0.0142(10) -0.0510(3) 0.0242(14) Uani 1 1 d . . .
C2 C 0.6314(6) 0.2073(11) -0.0545(4) 0.0328(15) Uani 1 1 d . . .
H2A H 0.5879 0.2466 -0.0083 0.024(15) Uiso 1 1 calc R . .
C3 C 0.5682(7) 0.3408(12) -0.1239(4) 0.0371(15) Uani 1 1 d . . .
H3A H 0.4836 0.4674 -0.1244 0.08(2) Uiso 1 1 calc R . .
C4 C 0.6328(6) 0.2831(12) -0.1924(4) 0.0389(16) Uani 1 1 d . . .
H4A H 0.5923 0.3723 -0.2396 0.016(13) Uiso 1 1 calc R . .
C5 C 0.7567(6) 0.0945(12) -0.1910(4) 0.0350(14) Uani 1 1 d . . .
H5A H 0.7979 0.0564 -0.2380 0.017(13) Uiso 1 1 calc R . .
C6 C 0.8224(6) -0.0411(11) -0.1219(3) 0.0286(14) Uani 1 1 d . . .
C7 C 0.8154(6) -0.1379(10) 0.0248(3) 0.0305(15) Uani 1 1 d . . .
H7A H 0.9240 -0.2110 0.0217 0.015(12) Uiso 1 1 calc R . .
H7B H 0.7423 -0.2926 0.0271 0.026(14) Uiso 1 1 calc R . .
C8 C 1.0422(6) 0.2426(12) 0.1268(4) 0.0380(15) Uani 1 1 d . . .
H8A H 1.0365 0.3695 0.0825 0.039(17) Uiso 1 1 calc R . .
H8B H 1.0672 0.3469 0.1757 0.054(19) 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
Se C7 1.942(5) . ?
Se C8 1.973(5) . ?
C1 C2 1.404(7) . ?
C1 C6 1.409(7) . ?
C1 C7 1.499(7) . ?
C2 C3 1.379(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5A 0.9300 . ?
C6 C8 1.497(7) 3_755 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C6 1.497(7) 3_755 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
