
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
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# with the originator concerning the permitted uses of the information 
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data_ACABAH
_audit_creation_date             2001-10-17
_database_code_depnum_ccdc_archive 'CCDC 170750'
_journal_coeditor_code           'IUCr CF6087'
_database_code_NBS               759008
_chemical_formula_moiety         'C10 H10 Hg1 N2 2+,Cr2 O7 2-'
_chemical_name_systematic        'bis(Pyridine-N)-mercury(ii) dichromate(vi)'
_journal_coden_Cambridge         1370
_journal_volume                  57
_journal_year                    2001
_journal_page_first              m322
_journal_name_full               'Acta Crystallogr.,Sect.E:Struct.Rep.Online'
loop_
_publ_author_name
M.Weil
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      293
_exptl_crystal_density_meas      2.583
_exptl_crystal_density_diffrn    2.583
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_gt          0.0178
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 -x,y,1/2-z
8 1/2-x,1/2+y,1/2-z
_cell_length_a                   15.4741(5)
_cell_length_b                   15.0135(5)
_cell_length_c                   14.0407(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.0180(10)
_cell_angle_gamma                90
_cell_volume                     2955.89
_exptl_crystal_colour            orange
_exptl_crystal_description       parallelepiped
_cell_formula_units_Z            8
_chemical_properties_physical    light-sensitive
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1 Hg 0.0000 0.774387(11) 0.2500
N1 N 0.0000 0.6354(2) 0.2500
N2 N 0.0000 0.9137(2) 0.2500
C1 C 0.0582(3) 0.5909(2) 0.2192(3)
H1 H 0.1001 0.6230 0.1981
C2 C 0.0589(3) 0.4998(3) 0.2175(3)
H2 H 0.0999 0.4690 0.1940
C3 C 0.0000 0.4534(4) 0.2500
H3 H 0.0000 0.3901 0.2500
C4 C 0.0726(3) 0.9588(2) 0.2457(3)
H4 H 0.1242 0.9268 0.2424
C5 C 0.0745(3) 1.0503(3) 0.2459(3)
H5 H 0.1271 1.0811 0.2433
C6 C 0.0000 1.0967(3) 0.2500
H6 H 0.0000 1.1600 0.2500
C2F C -0.0589 0.4998 0.2825
C1F C -0.0582 0.5909 0.2808
H1F H -0.1001 0.623 0.3019
H2F H -0.0999 0.469 0.306
C5F C -0.0745 1.0503 0.2541
C4F C -0.0726 0.9588 0.2543
H4F H -0.1242 0.9268 0.2576
H5F H -0.1271 1.0811 0.2567
Hg2 Hg 0.2500 0.7500 1.0000
N3 N 0.25972(19) 0.61034(18) 0.9887(2)
C7 C 0.3310(3) 0.5734(2) 0.9725(3)
H7 H 0.3754 0.6110 0.9617
C8 C 0.3418(3) 0.4825(3) 0.9712(3)
H8 H 0.3933 0.4576 0.9602
C9 C 0.2766(3) 0.4282(3) 0.9860(3)
H9 H 0.2824 0.3652 0.9851
C10 C 0.2036(3) 0.4664(3) 1.0021(3)
H10 H 0.1583 0.4299 1.0128
C11 C 0.1959(3) 0.5571(3) 1.0029(3)
H11 H 0.1447 0.5831 1.0136
N3E N 0.24028 0.88966 1.0113
C7E C 0.169 0.9266 1.0275
H7E H 0.1246 0.889 1.0383
C8E C 0.1582 1.0175 1.0288
H8E H 0.1067 1.0424 1.0398
C9E C 0.2234 1.0718 1.014
H9E H 0.2176 1.1348 1.0149
C10E C 0.2964 1.0336 0.9979
H10E H 0.3417 1.0701 0.9872
C11E C 0.3041 0.9429 0.9971
H11E H 0.3553 0.9169 0.9864
Cr1 Cr 0.01526(4) 0.73603(3) 0.53425(4)
Cr2 Cr 0.23539(4) 0.73338(3) 0.72142(4)
O1 O -0.0124(2) 0.79567(19) 0.4289(2)
O2 O 0.0232(2) 0.63289(18) 0.5100(2)
O3 O -0.06502(18) 0.74723(17) 0.5787(2)
O4 O 0.12511(18) 0.77627(19) 0.6295(2)
O5 O 0.31376(18) 0.73993(17) 0.6739(2)
O6 O 0.22471(19) 0.63117(18) 0.7478(2)
O7 O 0.2678(2) 0.79329(19) 0.8269(2)

#END

