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#$Date: 2018-08-19 22:52:31 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061073.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_4061073
loop_
_publ_author_name
'Djukic, Jean-Pierre'
'Berger, Alexsandro'
'Duquenne, Manon'
'Pfeffer, Michel'
'de Cian, André'
'Kyritsakas-Gruber, Nathalie'
'Vachon, Jérôme'
'Lacour, Jérôme'
_publ_section_title
;
 Syntheses of Nonracemic Ortho-Mercurated and Ortho-Ruthenated Complexes
 of 2-[Tricarbonyl(η6-phenyl)chromium]pyridine
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5757
_journal_page_last               5767
_journal_paper_doi               10.1021/om0494667
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C14 H8 Cl Cr Hg N O3'
_chemical_formula_sum            'C14 H8 Cl Cr Hg N O3'
_chemical_formula_weight         526.26
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.381(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4678(3)
_cell_length_b                   7.4018(4)
_cell_length_c                   13.1418(5)
_cell_measurement_temperature    173
_cell_volume                     718.66(6)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    2.43
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061073
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
HG 0.16500(2) 0.2513 0.43871(1) 0.0257 Uani ? ? Hg
CR 0.3882(1) 0.5225(1) 0.24040(6) 0.0205(4) Uani ? ? Cr
CL -0.0501(2) 0.2075(2) 0.5458(1) 0.0402(8) Uani ? ? Cl
C1 0.1415(7) 0.5601(8) 0.2155(4) 0.026(3) Uani ? ? C
O1 -0.0153(6) 0.5744(7) 0.1954(4) 0.039(2) Uani ? ? O
C2 0.4273(8) 0.737(1) 0.3142(4) 0.031(3) Uani ? ? C
O2 0.4564(8) 0.8710(7) 0.3590(4) 0.047(3) Uani ? ? O
C3 0.4063(8) 0.6520(9) 0.1236(4) 0.030(3) Uani ? ? C
O3 0.4166(6) 0.737(1) 0.0492(3) 0.046(2) Uani ? ? O
N 0.0385(7) 0.1028(8) 0.2672(4) 0.030(2) Uani ? ? N
C4 -0.1154(8) 0.016(1) 0.2387(5) 0.036(3) Uani ? ? C
C5 -0.1610(9) -0.046(1) 0.1380(6) 0.038(4) Uani ? ? C
C6 -0.0430(9) -0.018(1) 0.0687(5) 0.039(4) Uani ? ? C
C7 0.1178(9) 0.069(1) 0.0997(5) 0.033(3) Uani ? ? C
C8 0.1563(8) 0.1295(8) 0.2007(4) 0.024(3) Uani ? ? C
C9 0.3296(6) 0.2284(8) 0.2412(4) 0.024(2) Uani ? ? C
C10 0.3634(7) 0.2916(8) 0.3461(3) 0.023(3) Uani ? ? C
C11 0.5236(8) 0.384(1) 0.3792(4) 0.029(3) Uani ? ? C
C12 0.6548(8) 0.417(1) 0.3132(4) 0.028(3) Uani ? ? C
C13 0.6180(8) 0.3563(9) 0.2115(5) 0.033(3) Uani ? ? C
C14 0.4608(6) 0.261(1) 0.1769(3) 0.029(2) Uani ? ? C
H1 -0.1956 -0.0046 0.2873 0.0493 Uiso calc C4 H
H2 -0.2728 -0.1058 0.1176 0.0533 Uiso calc C5 H
H3 -0.0724 -0.0597 -0.0001 0.0540 Uiso calc C6 H
H4 0.2016 0.0875 0.0528 0.0431 Uiso calc C7 H
H5 0.5461 0.4258 0.4481 0.0382 Uiso calc C11 H
H6 0.7644 0.4785 0.3374 0.0384 Uiso calc C12 H
H7 0.7018 0.3809 0.1654 0.0416 Uiso calc C13 H
H8 0.4417 0.2161 0.1084 0.0377 Uiso calc C14 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
HG CL 2.3070 . . ?
HG N 2.5617 . . ?
HG C10 2.0711 . . ?
CR C1 1.845(6) . . ?
CR C2 1.86(1) . . ?
CR C3 1.831(7) . . ?
CR C9 2.221(7) . . ?
CR C10 2.227(6) . . ?
CR C11 2.206(6) . . ?
CR C12 2.221(6) . . ?
CR C13 2.189(6) . . ?
CR C14 2.21(1) . . ?
C1 O1 1.167(7) . . ?
C2 O2 1.16(1) . . ?
C3 O3 1.174(9) . . ?
N C4 1.322(9) . . ?
N C8 1.342(8) . . ?
C4 C5 1.39(1) . . ?
C5 C6 1.37(1) . . ?
C6 C7 1.37(1) . . ?
C7 C8 1.391(9) . . ?
C8 C9 1.514(9) . . ?
C9 C10 1.444(8) . . ?
C9 C14 1.404(7) . . ?
C10 C11 1.390(9) . . ?
C11 C12 1.422(9) . . ?
C12 C13 1.398(9) . . ?
C13 C14 1.39(1) . . ?
