#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300700.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_4300700
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051875n
_journal_year                    2006
_chemical_formula_moiety
'4(C18 H26 Hg N2 S2), Hg2 I6, 2(F6 P), 4(N O3), Hg I2'
_chemical_formula_sum            'C72 H104 F12 Hg7 I8 N12 O12 P2 S8'
_chemical_formula_weight         4295.50
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.504(3)
_cell_length_b                   28.009(5)
_cell_length_c                   11.859(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5482.1(17)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.602
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4300700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z'
'x, -y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'x-1/2, -y, -z'
'-x, y-1/2, -z'
'x-1/2, 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 0.2500 0.52715(4) -0.18781(9) 0.0215(4) Uani 1 2 d S . .
Hg2 Hg 0.2500 0.52861(4) 0.30913(9) 0.0221(4) Uani 1 2 d S . .
Hg3 Hg 0.2500 0.7500 0.0695(2) 0.0551(7) Uani 1 4 d S . .
Hg4 Hg 0.2500 0.7500 0.3949(2) 0.0515(7) Uani 1 4 d S . .
Hg5 Hg 0.2500 0.7500 0.7391(2) 0.0505(6) Uani 1 4 d S . .
I1 I 0.10514(14) 0.7500 -0.0421(2) 0.0371(6) Uani 1 2 d S . .
I2 I 0.2500 0.67051(9) 0.2292(2) 0.0372(6) Uani 1 2 d S . .
I3 I 0.10009(15) 0.7500 0.4788(3) 0.0494(7) Uani 1 2 d S . .
I4 I 0.2500 0.65895(9) 0.7290(2) 0.0418(6) Uani 1 2 d S . .
S1 S 0.1090(4) 0.5262(3) -0.2027(5) 0.0393(16) Uani 1 1 d . . .
S2 S 0.1098(4) 0.5271(2) 0.2930(5) 0.0389(16) Uani 1 1 d . . .
P1 P 0.2500 0.2500 0.1385(9) 0.018(2) Uani 1 4 d S . .
P2 P 0.7500 0.7500 0.3620(9) 0.023(2) Uani 1 4 d S . .
F1 F 0.2500 0.3071(7) 0.139(2) 0.051(6) Uani 1 2 d S . .
F2 F 0.3467(12) 0.2500 0.139(2) 0.045(5) Uani 1 2 d S . .
F3 F 0.2500 0.2500 0.006(3) 0.045(7) Uani 1 4 d SU . .
F4 F 0.2500 0.2500 0.273(2) 0.041(7) Uani 1 4 d SU . .
F5 F 0.7500 0.7500 0.229(3) 0.050(8) Uani 1 4 d SU . .
F6 F 0.7500 0.6926(8) 0.361(3) 0.059(7) Uani 1 2 d S . .
F7 F 0.6518(12) 0.7500 0.363(2) 0.047(5) Uani 1 2 d S . .
F8 F 0.7500 0.7500 0.494(3) 0.048(8) Uani 1 4 d SU . .
N1 N -0.0649(10) 0.6419(6) 0.1522(13) 0.021(4) Uani 1 1 d . . .
N2 N -0.0667(11) 0.6400(7) 0.6503(14) 0.027(4) Uani 1 1 d . . .
C1 C 0.0662(13) 0.5562(8) -0.0890(17) 0.023(4) Uani 1 1 d U . .
C2 C 0.1071(14) 0.5903(8) -0.0283(18) 0.029(5) Uani 1 1 d U . .
H2 H 0.1633 0.5956 -0.0408 0.035 Uiso 1 1 calc R . .
C3 C 0.0634(16) 0.6180(9) 0.055(2) 0.038(6) Uani 1 1 d . . .
H3 H 0.0914 0.6414 0.0978 0.045 Uiso 1 1 calc R . .
C4 C -0.0155(13) 0.6111(7) 0.0728(16) 0.019(4) Uani 1 1 d U . .
C5 C -0.0573(14) 0.5750(8) 0.016(2) 0.030(5) Uani 1 1 d U . .
H5 H -0.1119 0.5676 0.0336 0.036 Uiso 1 1 calc R . .
C6 C -0.0150(15) 0.5503(9) -0.0688(19) 0.030(5) Uani 1 1 d U . .
H6 H -0.0441 0.5283 -0.1144 0.036 Uiso 1 1 calc R . .
C7 C -0.1117(19) 0.6775(11) 0.084(2) 0.049(7) Uani 1 1 d U . .
H7A H -0.0739 0.6976 0.0410 0.074 Uiso 1 1 calc R . .
H7B H -0.1440 0.6977 0.1342 0.074 Uiso 1 1 calc R . .
H7C H -0.1476 0.6607 0.0314 0.074 Uiso 1 1 calc R . .
C8 C -0.0098(17) 0.6682(9) 0.232(2) 0.040(6) Uani 1 1 d U . .
H8A H 0.0087 0.6979 0.1970 0.060 Uiso 1 1 calc R . .
H8B H 0.0371 0.6481 0.2503 0.060 Uiso 1 1 calc R . .
H8C H -0.0394 0.6757 0.3018 0.060 Uiso 1 1 calc R . .
C9 C -0.1234(18) 0.6119(10) 0.219(2) 0.046(7) Uani 1 1 d U . .
H9A H -0.1585 0.6328 0.2640 0.069 Uiso 1 1 calc R . .
H9B H -0.0933 0.5906 0.2692 0.069 Uiso 1 1 calc R . .
H9C H -0.1567 0.5930 0.1673 0.069 Uiso 1 1 calc R . .
C10 C 0.0680(12) 0.5588(7) 0.4079(17) 0.020(4) Uani 1 1 d U . .
C11 C 0.1070(14) 0.5945(8) 0.473(2) 0.030(5) Uani 1 1 d U . .
H11 H 0.1623 0.6020 0.4593 0.037 Uiso 1 1 calc R . .
C12 C 0.0648(13) 0.6180(7) 0.5548(16) 0.020(4) Uani 1 1 d U . .
H12 H 0.0913 0.6410 0.6008 0.024 Uiso 1 1 calc R . .
C13 C -0.0175(14) 0.6081(8) 0.5710(18) 0.027(5) Uani 1 1 d U . .
C14 C -0.0574(14) 0.5757(10) 0.511(2) 0.043(7) Uani 1 1 d . . .
H14 H -0.1140 0.5707 0.5198 0.051 Uiso 1 1 calc R . .
C15 C -0.0111(16) 0.5484(10) 0.4305(19) 0.036(6) Uani 1 1 d U . .
H15 H -0.0362 0.5225 0.3923 0.043 Uiso 1 1 calc R . .
C16 C -0.1110(14) 0.6761(9) 0.583(2) 0.031(5) Uani 1 1 d U . .
H16A H -0.1500 0.6600 0.5334 0.046 Uiso 1 1 calc R . .
H16B H -0.0724 0.6942 0.5367 0.046 Uiso 1 1 calc R . .
H16C H -0.1399 0.6979 0.6333 0.046 Uiso 1 1 calc R . .
C17 C -0.0154(15) 0.6660(8) 0.734(2) 0.033(5) Uani 1 1 d U . .
H17A H -0.0503 0.6840 0.7857 0.049 Uiso 1 1 calc R . .
H17B H 0.0208 0.6881 0.6944 0.049 Uiso 1 1 calc R . .
H17C H 0.0169 0.6430 0.7771 0.049 Uiso 1 1 calc R . .
C18 C -0.1252(16) 0.6114(9) 0.717(2) 0.036(6) Uani 1 1 d . . .
H18A H -0.1681 0.5996 0.6666 0.054 Uiso 1 1 calc R . .
H18B H -0.1491 0.6313 0.7757 0.054 Uiso 1 1 calc R . .
H18C H -0.0971 0.5843 0.7510 0.054 Uiso 1 1 calc R . .
O6 O 0.7500 0.5583(9) 1.025(2) 0.040(6) Uani 1 2 d SU . .
O3 O 0.7500 0.5577(14) 0.520(3) 0.063(9) Uani 1 2 d S . .
N4 N 0.7500 0.5329(10) 0.939(2) 0.026(6) Uani 1 2 d SU . .
N3 N 0.7500 0.5338(10) 0.434(2) 0.026(6) Uani 1 2 d SU . .
O5 O 0.7500 0.5516(11) 0.840(3) 0.056(7) Uani 1 2 d SU . .
O2 O 0.7500 0.5496(11) 0.339(3) 0.065(9) Uani 1 2 d S . .
O4 O 0.7500 0.4875(13) 0.942(3) 0.064(9) Uani 1 2 d SU . .
O1 O 0.7500 0.4907(11) 0.438(2) 0.052(7) Uani 1 2 d SU . .
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 S1 2.334(6) 2 ?
Hg1 S1 2.334(6) . ?
Hg2 S2 2.322(6) 2 ?
Hg2 S2 2.322(6) . ?
Hg3 I1 2.733(3) 2 ?
Hg3 I1 2.733(3) . ?
Hg3 I2 2.923(3) 3_565 ?
Hg3 I2 2.923(3) . ?
Hg4 I3 2.667(3) 2 ?
Hg4 I3 2.667(3) . ?
Hg4 I2 2.970(3) . ?
Hg4 I2 2.970(3) 3_565 ?
Hg5 I4 2.553(2) . ?
Hg5 I4 2.553(2) 3_565 ?
S1 C1 1.74(2) . ?
S2 C10 1.77(2) . ?
P1 F3 1.57(3) . ?
P1 F4 1.59(3) . ?
P1 F2 1.596(19) . ?
P1 F2 1.596(19) 2 ?
P1 F1 1.601(19) . ?
P1 F1 1.601(19) 3 ?
P2 F8 1.57(3) . ?
P2 F5 1.58(3) . ?
P2 F6 1.61(2) 3_565 ?
P2 F6 1.61(2) . ?
P2 F7 1.62(2) 2_655 ?
P2 F7 1.62(2) . ?
N1 C7 1.50(3) . ?
N1 C9 1.50(3) . ?
N1 C8 1.51(3) . ?
N1 C4 1.51(3) . ?
N2 C18 1.48(3) . ?
N2 C16 1.48(3) . ?
N2 C17 1.49(3) . ?
N2 C13 1.53(3) . ?
C1 C6 1.37(3) . ?
C1 C2 1.37(3) . ?
C2 C3 1.45(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C5 C6 1.41(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.36(3) . ?
C10 C11 1.42(3) . ?
C11 C12 1.37(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.33(3) . ?
C14 C15 1.44(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O6 N4 1.24(4) . ?
O3 N3 1.22(4) . ?
N4 O4 1.27(4) . ?
N4 O5 1.29(4) . ?
N3 O1 1.21(4) . ?
N3 O2 1.21(4) . ?
