#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178520 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062497.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_4062497
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C11 H12 Cl Hg N O'
_chemical_formula_weight         410.26
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.962(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2339(16)
_cell_length_b                   6.9091(8)
_cell_length_c                   8.6311(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1184.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.300
_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/m'
_cod_database_code               4062497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Hg1 Hg 0.40622(3) -0.2500 -0.07975(8) 0.0405(3) Uani 1 2 d S . .
Hg2 Hg 1.10015(3) -0.7500 0.50528(8) 0.0396(3) Uani 1 2 d S . .
Cl1 Cl 0.2953(3) -0.2500 -0.2031(8) 0.0697(18) Uani 1 2 d S . .
Cl2 Cl 1.2109(2) -0.7500 0.4776(8) 0.0632(16) Uani 1 2 d S . .
O11 O 0.4994(6) -0.2500 0.4362(15) 0.050(4) Uani 1 2 d S . .
O21 O 1.0078(6) -0.7500 0.9355(16) 0.051(4) Uani 1 2 d S . .
N11 N 0.4122(8) -0.2500 0.229(2) 0.044(4) Uani 1 2 d S . .
N21 N 1.0927(6) -0.7500 0.8039(16) 0.033(3) Uani 1 2 d S . .
C11 C 0.5086(8) -0.2500 0.0171(19) 0.028(3) Uani 1 2 d S . .
C12 C 0.5573(8) -0.2500 -0.084(2) 0.039(4) Uani 1 2 d S . .
H12A H 0.5446 -0.2500 -0.1936 1.3(11) Uiso 1 2 calc SR . .
C13 C 0.6244(10) -0.2500 -0.009(3) 0.051(5) Uani 1 2 d S . .
H13A H 0.6576 -0.2500 -0.0704 0.01(3) Uiso 1 2 calc SR . .
C14 C 0.6428(9) -0.2500 0.149(3) 0.048(5) Uani 1 2 d S . .
H14A H 0.6885 -0.2500 0.1924 0.057 Uiso 1 2 calc SR . .
C15 C 0.5960(9) -0.2500 0.254(2) 0.048(5) Uani 1 2 d S . .
H15A H 0.6095 -0.2500 0.3636 0.15(15) Uiso 1 2 calc SR . .
C16 C 0.5291(9) -0.2500 0.181(2) 0.038(4) Uani 1 2 d S . .
C17 C 0.4751(9) -0.2500 0.279(2) 0.043(5) Uani 1 2 d S . .
C18 C 0.4335(13) -0.2500 0.508(2) 0.056(6) Uani 1 2 d S . .
H18A H 0.4306 -0.1364 0.5705 0.08(6) Uiso 1 1 d R . .
C19 C 0.3820(9) -0.2500 0.364(2) 0.038(4) Uani 1 2 d S . .
C110 C 0.3380(10) -0.435(3) 0.363(2) 0.072(5) Uani 1 1 d . . .
H11A H 0.3665 -0.5468 0.3769 0.5(3) Uiso 1 1 calc R . .
H11B H 0.3071 -0.4435 0.2640 0.10(7) Uiso 1 1 calc R . .
H11C H 0.3134 -0.4272 0.4474 0.08(6) Uiso 1 1 calc R . .
C21 C 0.9983(10) -0.7500 0.508(3) 0.042(4) Uani 1 2 d S . .
C22 C 0.9481(8) -0.7500 0.374(3) 0.047(5) Uani 1 2 d S . .
H22A H 0.9605 -0.7500 0.2760 0.056 Uiso 1 2 calc SR . .
C23 C 0.8818(11) -0.7500 0.380(2) 0.053(6) Uani 1 2 d S . .
H23A H 0.8494 -0.7500 0.2879 0.13(14) Uiso 1 2 calc SR . .
C24 C 0.8631(9) -0.7500 0.527(3) 0.050(5) Uani 1 2 d S . .
H24A H 0.8177 -0.7500 0.5334 0.01(3) Uiso 1 2 calc SR . .
C25 C 0.9089(9) -0.7500 0.657(3) 0.043(5) Uani 1 2 d S . .
H25A H 0.8946 -0.7500 0.7532 0.02(4) Uiso 1 2 calc SR . .
C26 C 0.9782(7) -0.7500 0.658(2) 0.031(4) Uani 1 2 d S . .
C27 C 1.0291(9) -0.7500 0.799(2) 0.037(4) Uani 1 2 d S . .
C28 C 1.0635(11) -0.7500 1.062(2) 0.055(6) Uani 1 2 d S . .
H28A H 1.0635 -0.8633 1.1260 0.04(4) Uiso 1 1 d R . .
C29 C 1.1246(9) -0.7500 0.976(2) 0.037(4) Uani 1 2 d S . .
C210 C 1.1683(9) -0.572(3) 1.010(2) 0.074(6) Uani 1 1 d . . .
H21A H 1.2030 -0.5757 0.9488 0.06(4) Uiso 1 1 calc R . .
H21B H 1.1883 -0.5695 1.1206 0.17(12) Uiso 1 1 calc R . .
H21C H 1.1413 -0.4585 0.9841 0.08(6) 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
Hg1 C11 2.081(16) . ?
Hg1 Cl1 2.293(5) . ?
Hg1 N11 2.645(17) . ?
Hg2 C21 2.065(19) . ?
Hg2 Cl2 2.299(5) . ?
Hg2 N21 2.610(14) . ?
O11 C17 1.35(2) . ?
O11 C18 1.57(3) . ?
O21 C27 1.332(19) . ?
O21 C28 1.41(3) . ?
N11 C17 1.26(2) . ?
N11 C19 1.41(2) . ?
N21 C27 1.28(2) . ?
N21 C29 1.50(2) . ?
C11 C16 1.39(2) . ?
C11 C12 1.44(2) . ?
C12 C13 1.39(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.43(3) . ?
C15 C16 1.38(2) . ?
C16 C17 1.51(3) . ?
C18 C19 1.46(3) . ?
C19 C110 1.55(2) 4 ?
C19 C110 1.55(2) . ?
C21 C22 1.38(3) . ?
C21 C26 1.43(2) . ?
C22 C23 1.35(3) . ?
C23 C24 1.39(3) . ?
C24 C25 1.31(3) . ?
C25 C26 1.40(2) . ?
C26 C27 1.43(3) . ?
C28 C29 1.56(3) . ?
C29 C210 1.51(2) . ?
C29 C210 1.51(2) 4_545 ?
