#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178520 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062496.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_4062496
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C22 H24 Cl2 Hg N2 O2 Se'
_chemical_formula_weight         698.88
_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                 106.010(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.589(2)
_cell_length_b                   10.5362(19)
_cell_length_c                   18.866(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2405.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_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               4062496
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
Hg Hg 0.79347(2) 0.12526(2) 0.223322(13) 0.04669(10) Uani 1 1 d . . .
Se Se 0.64155(4) -0.00875(5) 0.11692(3) 0.03555(14) Uani 1 1 d . . .
Cl1 Cl 0.82798(17) 0.01626(19) 0.33882(10) 0.0704(5) Uani 1 1 d . . .
Cl2 Cl 0.77833(18) 0.35180(16) 0.22826(12) 0.0758(6) Uani 1 1 d . . .
O1 O 0.9979(3) -0.0333(4) 0.0816(2) 0.0505(11) Uani 1 1 d . . .
O2 O 0.5072(4) 0.3880(4) 0.0784(2) 0.0526(11) Uani 1 1 d . . .
N1 N 0.9081(3) 0.0705(4) 0.1505(2) 0.0338(10) Uani 1 1 d . . .
N2 N 0.5178(4) 0.1961(4) 0.1320(3) 0.0422(11) Uani 1 1 d . . .
C11 C 0.7346(5) -0.1476(5) 0.1026(3) 0.0360(12) Uani 1 1 d . . .
C12 C 0.6808(5) -0.2629(6) 0.0947(3) 0.0501(15) Uani 1 1 d . . .
H12A H 0.6072 -0.2657 0.0951 0.07(2) Uiso 1 1 calc R . .
C13 C 0.7338(7) -0.3745(6) 0.0861(4) 0.0620(19) Uani 1 1 d . . .
H13A H 0.6962 -0.4514 0.0812 0.07(2) Uiso 1 1 calc R . .
C14 C 0.8424(7) -0.3712(6) 0.0848(4) 0.0627(19) Uani 1 1 d . . .
H14A H 0.8783 -0.4458 0.0785 0.048(17) Uiso 1 1 calc R . .
C15 C 0.8982(6) -0.2570(6) 0.0927(4) 0.0511(15) Uani 1 1 d . . .
H15A H 0.9713 -0.2556 0.0908 0.06(2) Uiso 1 1 calc R . .
C16 C 0.8475(5) -0.1440(5) 0.1033(3) 0.0370(12) Uani 1 1 d . . .
C17 C 0.9146(4) -0.0277(5) 0.1146(3) 0.0365(12) Uani 1 1 d . . .
C18 C 1.0669(6) 0.0766(7) 0.1095(4) 0.0564(17) Uani 1 1 d . . .
H18A H 1.0874 0.1198 0.0697 0.08(2) Uiso 1 1 calc R . .
H18B H 1.1337 0.0514 0.1465 0.11(3) Uiso 1 1 calc R . .
C19 C 0.9968(4) 0.1617(6) 0.1428(3) 0.0397(13) Uani 1 1 d . . .
C110 C 0.9441(6) 0.2677(6) 0.0923(4) 0.0632(19) Uani 1 1 d . . .
H11A H 0.9180 0.2362 0.0428 0.06(2) Uiso 1 1 calc R . .
H11B H 0.9975 0.3336 0.0941 0.057(19) Uiso 1 1 calc R . .
H11C H 0.8831 0.3013 0.1076 0.10(3) Uiso 1 1 calc R . .
C111 C 1.0602(6) 0.2112(7) 0.2176(4) 0.0591(18) Uani 1 1 d . . .
H11D H 1.0852 0.1412 0.2505 0.06(2) Uiso 1 1 calc R . .
H11E H 1.0129 0.2646 0.2369 0.06(2) Uiso 1 1 calc R . .
H11F H 1.1227 0.2594 0.2131 0.17(5) Uiso 1 1 calc R . .
C21 C 0.6491(4) 0.1023(5) 0.0369(3) 0.0327(11) Uani 1 1 d . . .
C22 C 0.6991(5) 0.0644(6) -0.0160(3) 0.0426(13) Uani 1 1 d . . .
H22A H 0.7264 -0.0178 -0.0151 0.047(17) Uiso 1 1 calc R . .
C23 C 0.7090(5) 0.1484(6) -0.0709(3) 0.0476(15) Uani 1 1 d . . .
H23A H 0.7406 0.1210 -0.1073 0.043(16) Uiso 1 1 calc R . .
C24 C 0.6726(5) 0.2707(6) -0.0715(3) 0.0459(14) Uani 1 1 d . . .
H24A H 0.6840 0.3279 -0.1062 0.038(15) Uiso 1 1 calc R . .
C25 C 0.6191(5) 0.3090(5) -0.0205(3) 0.0412(13) Uani 1 1 d . . .
H25A H 0.5918 0.3913 -0.0224 0.042(16) Uiso 1 1 calc R . .
C26 C 0.6055(4) 0.2266(5) 0.0336(3) 0.0340(11) Uani 1 1 d . . .
C27 C 0.5431(4) 0.2667(5) 0.0851(3) 0.0372(12) Uani 1 1 d . . .
C28 C 0.4522(8) 0.4027(7) 0.1362(5) 0.069(2) Uani 1 1 d . . .
H28A H 0.3787 0.4378 0.1162 0.07(2) Uiso 1 1 calc R . .
H28B H 0.4941 0.4589 0.1745 0.15(4) Uiso 1 1 calc R . .
C29 C 0.4457(5) 0.2716(6) 0.1667(3) 0.0488(15) Uani 1 1 d . . .
C210 C 0.3328(7) 0.2154(10) 0.1433(8) 0.103(4) Uani 1 1 d . . .
H21A H 0.3070 0.2148 0.0904 0.17(6) Uiso 1 1 calc R . .
H21B H 0.2836 0.2652 0.1629 0.12(3) Uiso 1 1 calc R . .
H21C H 0.3352 0.1301 0.1615 0.15(5) Uiso 1 1 calc R . .
C211 C 0.4912(10) 0.2669(10) 0.2492(5) 0.093(3) Uani 1 1 d . . .
H21D H 0.5694 0.2824 0.2624 0.12(4) Uiso 1 1 calc R . .
H21E H 0.4775 0.1846 0.2668 0.08(3) Uiso 1 1 calc R . .
H21F H 0.4558 0.3305 0.2712 0.11(3) 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
Hg N1 2.322(4) . ?
Hg Cl1 2.3945(17) . ?
Hg Cl2 2.3984(18) . ?
Hg Se 2.7501(7) . ?
Se C21 1.933(5) . ?
Se C11 1.940(5) . ?
O1 C17 1.359(6) . ?
O1 C18 1.457(7) . ?
O2 C27 1.350(6) . ?
O2 C28 1.451(7) . ?
N1 C17 1.253(7) . ?
N1 C19 1.510(7) . ?
N2 C27 1.262(7) . ?
N2 C29 1.488(7) . ?
C11 C12 1.379(7) . ?
C11 C16 1.418(8) . ?
C12 C13 1.383(9) . ?
C13 C14 1.375(11) . ?
C14 C15 1.380(9) . ?
C15 C16 1.391(8) . ?
C16 C17 1.470(7) . ?
C18 C19 1.511(9) . ?
C19 C110 1.499(9) . ?
C19 C111 1.511(8) . ?
C21 C22 1.377(7) . ?
C21 C26 1.415(7) . ?
C22 C23 1.393(8) . ?
C23 C24 1.367(8) . ?
C24 C25 1.377(8) . ?
C25 C26 1.387(7) . ?
C26 C27 1.468(7) . ?
C28 C29 1.508(9) . ?
C29 C210 1.489(10) . ?
C29 C211 1.505(10) . ?
