#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014336.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_2014336
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m51
_journal_page_last  m53
_publ_section_title
;
Tris(1,10-phenanthroline)copper(II) di-\m-iodo-bis(diiodomercurate) dimethyl
sulfoxide monohydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Oh, Myeong-Jin'
  'Lee, Yong-Min'
  'Lee, Seung Jae'
  'Kang, Sung Kwon'
  'Choi, Sung-Nak'
_chemical_name_common  '[Cu(phen)~3~][Hg~2~I~6~] DMSO H~2~O'
_chemical_formula_moiety  'C36 H24 Cu N6 2+, Hg2 I6 2-, C2 H6 O S H2 O'
_chemical_formula_sum  'C38 H32 Cu Hg2 I6 N6 O2 S'
_chemical_formula_iupac  '[Cu (C12 H8 N2)3] [Hg2 I6], C2 H6 O S, H2 O'
_chemical_formula_weight  1862.88
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  12.6628(10)
_cell_length_b  18.8367(15)
_cell_length_c  20.1380(16)
_cell_angle_alpha  90.00
_cell_angle_beta  95.7890(10)
_cell_angle_gamma  90.00
_cell_volume  4778.9(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.589
_diffrn_ambient_temperature  295(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Hg1 0.53965(3) 0.19334(2) 0.32123(2) 0.07655(14) Uani d . 1 . . Hg
  Hg2 0.78518(3) 0.32874(2) 0.34363(2) 0.07752(14) Uani d . 1 . . Hg
  I1 0.55199(4) 0.08333(3) 0.23408(3) 0.06933(19) Uani d . 1 . . I
  I2 0.36353(5) 0.20453(4) 0.38488(3) 0.0784(2) Uani d . 1 . . I
  I3 0.75655(4) 0.42870(3) 0.43599(3) 0.06960(19) Uani d . 1 . . I
  I4 0.96517(5) 0.31916(4) 0.28361(3) 0.0737(2) Uani d . 1 . . I
  I5 0.58883(5) 0.32360(3) 0.25383(3) 0.07090(19) Uani d . 1 . . I
  I6 0.73985(5) 0.19213(3) 0.40651(3) 0.0711(2) Uani d . 1 . . I
  Cu 0.15622(6) 0.29850(5) 0.58155(4) 0.0389(2) Uani d . 1 . . Cu
  N1 0.1440(5) 0.3743(3) 0.5033(3) 0.0460(16) Uani d . 1 . . N
  C2 0.0571(6) 0.4054(4) 0.4771(4) 0.057(2) Uani d . 1 . . C
  H2 -0.0064 0.3949 0.4945 0.068 Uiso calc R 1 . . H
  C3 0.0554(7) 0.4531(5) 0.4246(5) 0.067(3) Uani d . 1 . . C
  H3 -0.0082 0.4727 0.4060 0.080 Uiso calc R 1 . . H
  C4 0.1492(8) 0.4706(5) 0.4010(4) 0.068(3) Uani d . 1 . . C
  H4 0.1500 0.5032 0.3663 0.081 Uiso calc R 1 . . H
  C5 0.2438(7) 0.4399(5) 0.4285(4) 0.056(2) Uani d . 1 . . C
  C6 0.3452(8) 0.4548(5) 0.4081(4) 0.072(3) Uani d . 1 . . C
  H6 0.3507 0.4861 0.3729 0.087 Uiso calc R 1 . . H
  C7 0.4340(7) 0.4249(6) 0.4382(5) 0.083(3) Uani d . 1 . . C
  H7 0.4993 0.4372 0.4241 0.100 Uiso calc R 1 . . H
  C8 0.4309(6) 0.3755(5) 0.4903(5) 0.062(2) Uani d . 1 . . C
  C9 0.5206(7) 0.3423(6) 0.5237(6) 0.082(3) Uani d . 1 . . C
  H9 0.5879 0.3526 0.5116 0.098 Uiso calc R 1 . . H
  C10 0.5091(7) 0.2949(6) 0.5738(5) 0.080(3) Uani d . 1 . . C
  H10 0.5678 0.2716 0.5951 0.096 Uiso calc R 1 . . H
  C11 0.4087(6) 0.2823(5) 0.5923(4) 0.061(2) Uani d . 1 . . C
  H11 0.4019 0.2515 0.6278 0.073 Uiso calc R 1 . . H
  N12 0.3214(5) 0.3117(3) 0.5623(3) 0.0476(16) Uani d . 1 . . N
  C13 0.3319(6) 0.3581(4) 0.5128(4) 0.0439(19) Uani d . 1 . . C
  C14 0.2377(5) 0.3908(4) 0.4809(4) 0.0406(18) Uani d . 1 . . C
  N15 0.1630(5) 0.3753(3) 0.6562(3) 0.0441(16) Uani d . 1 . . N
  C16 0.2451(7) 0.4128(5) 0.6784(5) 0.065(2) Uani d . 1 . . C
  H16 0.3080 0.4059 0.6592 0.078 Uiso calc R 1 . . H
  C17 0.2441(7) 0.4630(5) 0.7297(5) 0.068(3) Uani d . 1 . . C
  H17 0.3046 0.4890 0.7442 0.081 Uiso calc R 1 . . H
  C18 0.1518(7) 0.4722(5) 0.7575(4) 0.063(2) Uani d . 1 . . C
  H18 0.1488 0.5048 0.7920 0.075 Uiso calc R 1 . . H
  C19 0.0624(6) 0.4340(4) 0.7351(4) 0.047(2) Uani d . 1 . . C
  C20 -0.0380(7) 0.4388(5) 0.7629(4) 0.060(2) Uani d . 1 . . C
  H20 -0.0440 0.4700 0.7981 0.072 Uiso calc R 1 . . H
  C21 -0.1224(6) 0.4004(5) 0.7401(4) 0.061(2) Uani d . 1 . . C
  H21 -0.1857 0.4054 0.7594 0.073 Uiso calc R 1 . . H
  C22 -0.1166(6) 0.3513(4) 0.6859(4) 0.050(2) Uani d . 1 . . C
  C23 -0.2007(6) 0.3089(5) 0.6582(5) 0.067(3) Uani d . 1 . . C
  H23 -0.2658 0.3105 0.6758 0.080 Uiso calc R 1 . . H
  C24 -0.1876(7) 0.2659(5) 0.6064(5) 0.071(3) Uani d . 1 . . C
  H24 -0.2434 0.2377 0.5879 0.085 Uiso calc R 1 . . H
  C25 -0.0907(7) 0.2640(4) 0.5809(4) 0.061(2) Uani d . 1 . . C
  H25 -0.0830 0.2347 0.5445 0.073 Uiso calc R 1 . . H
  N26 -0.0084(5) 0.3016(3) 0.6058(3) 0.0483(16) Uani d . 1 . . N
  C27 -0.0208(6) 0.3460(4) 0.6576(4) 0.048(2) Uani d . 1 . . C
  C28 0.0714(5) 0.3857(4) 0.6834(4) 0.0419(18) Uani d . 1 . . C
  N29 0.1277(5) 0.2120(3) 0.5166(3) 0.0494(16) Uani d . 1 . . N
  C30 0.0904(6) 0.2128(5) 0.4529(4) 0.060(2) Uani d . 1 . . C
  H30 0.0767 0.2563 0.4319 0.072 Uiso calc R 1 . . H
  C31 0.0707(7) 0.1506(6) 0.4162(4) 0.072(3) Uani d . 1 . . C
  H31 0.0407 0.1527 0.3722 0.086 Uiso calc R 1 . . H
  C32 0.0954(7) 0.0881(5) 0.4449(5) 0.072(3) Uani d . 1 . . C
  H32 0.0836 0.0466 0.4202 0.086 Uiso calc R 1 . . H
  C33 0.1385(6) 0.0839(4) 0.5114(4) 0.053(2) Uani d . 1 . . C
  C34 0.1698(7) 0.0200(5) 0.5461(5) 0.071(3) Uani d . 1 . . C
  H34 0.1634 -0.0229 0.5232 0.085 Uiso calc R 1 . . H
  C35 0.2084(7) 0.0201(5) 0.6110(5) 0.068(3) Uani d . 1 . . C
  H35 0.2278 -0.0226 0.6321 0.082 Uiso calc R 1 . . H
  C36 0.2197(6) 0.0848(5) 0.6474(4) 0.055(2) Uani d . 1 . . C
  C37 0.2587(7) 0.0885(5) 0.7136(5) 0.070(3) Uani d . 1 . . C
  H37 0.2819 0.0475 0.7362 0.084 Uiso calc R 1 . . H
  C38 0.2634(7) 0.1515(5) 0.7459(4) 0.067(3) Uani d . 1 . . C
  H38 0.2885 0.1533 0.7909 0.081 Uiso calc R 1 . . H
  C39 0.2309(6) 0.2144(5) 0.7122(4) 0.056(2) Uani d . 1 . . C
  H39 0.2336 0.2574 0.7350 0.067 Uiso calc R 1 . . H
  N40 0.1962(4) 0.2124(3) 0.6477(3) 0.0465(16) Uani d . 1 . . N
  C41 0.1902(5) 0.1492(4) 0.6155(4) 0.0447(19) Uani d . 1 . . C
  C42 0.1513(5) 0.1485(4) 0.5462(4) 0.0454(19) Uani d . 1 . . C
  S 0.6139(3) 0.4490(2) 0.05364(17) 0.1205(12) Uani d . 1 . . S
  C43 0.5597(8) 0.4968(6) 0.1164(6) 0.116(4) Uani d . 1 . . C
  H43A 0.6021 0.5382 0.1274 0.174 Uiso calc R 1 . . H
  H43B 0.5586 0.4675 0.1553 0.174 Uiso calc R 1 . . H
  H43C 0.4886 0.5110 0.1010 0.174 Uiso calc R 1 . . H
  C44 0.5211(9) 0.3839(7) 0.0498(7) 0.148(5) Uani d . 1 . . C
  H44A 0.5354 0.3501 0.0163 0.222 Uiso calc R 1 . . H
  H44B 0.4521 0.4043 0.0388 0.222 Uiso calc R 1 . . H
  H44C 0.5233 0.3606 0.0923 0.222 Uiso calc R 1 . . H
  O1 0.7139(9) 0.4193(6) 0.0868(6) 0.198(5) Uani d . 1 . . O
  O2W 0.9239(7) 0.4118(5) 0.1136(5) 0.131(3) Uani d D 1 . . O
  H2W 0.857(5) 0.398(9) 0.116(9) 0.197 Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Hg1 0.0749(2) 0.0728(3) 0.0854(3) -0.0067(2) 0.0252(2) -0.0172(2)
  Hg2 0.0711(2) 0.0786(3) 0.0847(3) -0.0098(2) 0.0169(2) -0.0245(2)
  I1 0.0584(3) 0.0716(5) 0.0789(4) 0.0013(3) 0.0119(3) -0.0201(3)
  I2 0.0774(4) 0.0849(5) 0.0769(5) 0.0132(4) 0.0270(3) 0.0044(4)
  I3 0.0614(3) 0.0689(4) 0.0809(5) -0.0098(3) 0.0188(3) -0.0215(3)
  I4 0.0659(4) 0.0858(5) 0.0707(4) -0.0017(3) 0.0132(3) -0.0136(3)
  I5 0.0746(4) 0.0654(4) 0.0684(4) -0.0077(3) -0.0135(3) 0.0154(3)
  I6 0.0824(4) 0.0581(4) 0.0689(4) -0.0023(3) -0.0123(3) 0.0090(3)
  Cu 0.0401(5) 0.0380(6) 0.0388(5) 0.0016(4) 0.0057(4) 0.0007(4)
  N1 0.048(4) 0.043(4) 0.048(4) 0.004(3) 0.006(3) -0.006(3)
  C2 0.058(5) 0.056(6) 0.056(6) -0.003(4) 0.008(4) -0.007(5)
  C3 0.069(6) 0.069(7) 0.060(6) 0.005(5) -0.002(5) -0.004(5)
  C4 0.097(7) 0.046(6) 0.057(6) 0.010(5) -0.003(5) 0.009(4)
  C5 0.076(6) 0.053(6) 0.041(5) -0.007(5) 0.013(4) 0.000(4)
  C6 0.091(7) 0.074(7) 0.057(6) -0.015(6) 0.033(5) 0.013(5)
  C7 0.061(6) 0.109(9) 0.086(8) -0.024(6) 0.037(5) 0.019(7)
  C8 0.053(5) 0.068(7) 0.068(6) -0.019(5) 0.017(5) 0.002(5)
  C9 0.043(5) 0.098(9) 0.106(9) -0.013(5) 0.012(5) 0.005(7)
  C10 0.045(5) 0.102(9) 0.091(8) -0.005(5) 0.001(5) 0.010(7)
  C11 0.058(5) 0.065(6) 0.058(6) 0.005(5) -0.001(4) 0.002(4)
  N12 0.050(4) 0.048(4) 0.045(4) -0.005(3) 0.007(3) -0.003(3)
  C13 0.060(5) 0.037(5) 0.036(5) -0.010(4) 0.010(4) -0.006(4)
  C14 0.044(4) 0.038(5) 0.042(5) -0.007(4) 0.018(3) -0.007(4)
  N15 0.041(3) 0.046(4) 0.046(4) 0.001(3) 0.006(3) 0.006(3)
  C16 0.060(5) 0.071(7) 0.067(6) 0.011(5) 0.020(5) 0.008(5)
  C17 0.057(5) 0.079(7) 0.067(7) -0.004(5) 0.006(5) -0.005(5)
  C18 0.071(6) 0.055(6) 0.061(6) 0.016(5) -0.001(5) -0.014(4)
  C19 0.053(5) 0.047(5) 0.041(5) 0.012(4) 0.002(4) 0.000(4)
  C20 0.073(6) 0.066(6) 0.042(5) 0.022(5) 0.016(4) 0.003(4)
  C21 0.048(5) 0.078(7) 0.060(6) 0.013(5) 0.020(4) 0.007(5)
  C22 0.050(5) 0.057(6) 0.045(5) 0.012(4) 0.012(4) 0.008(4)
  C23 0.041(4) 0.080(7) 0.081(7) 0.005(5) 0.016(5) 0.001(6)
  C24 0.069(6) 0.067(7) 0.076(7) -0.008(5) 0.004(5) -0.013(5)
  C25 0.064(6) 0.051(6) 0.067(6) 0.006(5) 0.009(5) -0.010(5)
  N26 0.059(4) 0.039(4) 0.046(4) 0.003(3) 0.004(3) -0.001(3)
  C27 0.050(5) 0.048(5) 0.044(5) 0.004(4) 0.003(4) 0.010(4)
  C28 0.045(4) 0.039(5) 0.042(5) 0.011(4) 0.007(4) 0.009(4)
  N29 0.052(4) 0.045(4) 0.053(4) 0.001(3) 0.013(3) 0.003(3)
  C30 0.061(5) 0.064(6) 0.054(6) 0.002(5) 0.002(4) 0.002(5)
  C31 0.088(7) 0.079(8) 0.045(6) -0.006(6) -0.004(5) -0.015(5)
  C32 0.086(7) 0.070(7) 0.061(7) 0.011(6) 0.015(5) -0.017(5)
  C33 0.061(5) 0.046(6) 0.055(6) 0.002(4) 0.018(4) -0.003(4)
  C34 0.103(7) 0.038(6) 0.075(7) 0.001(5) 0.023(6) 0.000(5)
  C35 0.092(7) 0.039(6) 0.079(7) 0.012(5) 0.032(6) 0.006(5)
  C36 0.061(5) 0.050(6) 0.054(6) 0.009(4) 0.010(4) 0.006(4)
  C37 0.072(6) 0.061(7) 0.078(7) 0.011(5) 0.005(5) 0.013(5)
  C38 0.077(6) 0.074(7) 0.050(6) 0.010(5) 0.003(4) 0.007(5)
  C39 0.058(5) 0.059(6) 0.051(6) 0.002(4) 0.007(4) -0.007(4)
  N40 0.046(4) 0.041(4) 0.053(4) 0.000(3) 0.011(3) -0.001(3)
  C41 0.043(4) 0.042(5) 0.051(5) -0.004(4) 0.012(4) 0.001(4)
  C42 0.047(4) 0.039(5) 0.052(5) 0.008(4) 0.018(4) -0.002(4)
  S 0.117(2) 0.155(3) 0.091(2) 0.030(3) 0.0185(19) 0.040(2)
  C43 0.101 0.068 0.174(12) 0.003(6) -0.008(8) -0.014(8)
  C44 0.105 0.121 0.215(15) -0.040(8) -0.005(10) 0.007(11)
  O1 0.176(9) 0.138 0.278(15) 0.062(7) 0.016(9) 0.078(8)
  O2W 0.160(8) 0.090(6) 0.150(8) -0.003(6) 0.046(7) 0.002(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu N1 . 2.120(6) yes
  Cu N12 . 2.179(6) yes
  Cu N15 . 2.082(6) yes
  Cu N26 . 2.189(6) yes
  Cu N29 . 2.098(6) yes
  Cu N40 . 2.128(6) yes
  Hg1 I1 . 2.7301(7) yes
  Hg1 I2 . 2.6903(8) yes
  Hg1 I5 . 2.9020(8) yes
  Hg1 I6 . 2.9151(7) yes
  Hg2 I3 . 2.6967(7) yes
  Hg2 I4 . 2.6914(8) yes
  Hg2 I5 . 2.9248(7) yes
  Hg2 I6 . 2.9499(8) yes
  N1 C2 . 1.309(9) ?
  N1 C14 . 1.347(8) ?
  C2 C3 . 1.386(12) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.364(12) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.393(11) ?
  C4 H4 . 0.9300 ?
  C5 C14 . 1.413(10) ?
  C5 C6 . 1.416(11) ?
  C6 C7 . 1.346(12) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.406(12) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.407(11) ?
  C8 C13 . 1.415(10) ?
  C9 C10 . 1.366(13) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.382(11) ?
  C10 H10 . 0.9300 ?
  C11 N12 . 1.326(9) ?
  C11 H11 . 0.9300 ?
  N12 C13 . 1.343(9) ?
  C13 C14 . 1.435(10) ?
  N15 C16 . 1.297(10) ?
  N15 C28 . 1.346(9) ?
  C16 C17 . 1.401(12) ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.358(11) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.379(10) ?
  C18 H18 . 0.9300 ?
  C19 C28 . 1.396(10) ?
  C19 C20 . 1.442(11) ?
  C20 C21 . 1.335(11) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.438(11) ?
  C21 H21 . 0.9300 ?
  C22 C27 . 1.395(10) ?
  C22 C23 . 1.401(11) ?
  C23 C24 . 1.345(12) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.377(11) ?
  C24 H24 . 0.9300 ?
  C25 N26 . 1.317(9) ?
  C25 H25 . 0.9300 ?
  N26 C27 . 1.358(9) ?
  C27 C28 . 1.439(10) ?
  N29 C30 . 1.320(9) ?
  N29 C42 . 1.357(9) ?
  C30 C31 . 1.394(12) ?
  C30 H30 . 0.9300 ?
  C31 C32 . 1.335(12) ?
  C31 H31 . 0.9300 ?
  C32 C33 . 1.396(11) ?
  C32 H32 . 0.9300 ?
  C33 C42 . 1.406(10) ?
  C33 C34 . 1.426(11) ?
  C34 C35 . 1.350(12) ?
  C34 H34 . 0.9300 ?
  C35 C36 . 1.422(11) ?
  C35 H35 . 0.9300 ?
  C36 C37 . 1.375(11) ?
  C36 C41 . 1.406(10) ?
  C37 C38 . 1.352(12) ?
  C37 H37 . 0.9300 ?
  C38 C39 . 1.406(11) ?
  C38 H38 . 0.9300 ?
  C39 N40 . 1.329(9) ?
  C39 H39 . 0.9300 ?
  N40 C41 . 1.353(9) ?
  C41 C42 . 1.432(10) ?
  S O1 . 1.480(10) ?
  S C44 . 1.694(11) ?
  S C43 . 1.748(12) ?
  C43 H43A . 0.9600 ?
  C43 H43B . 0.9600 ?
  C43 H43C . 0.9600 ?
  C44 H44A . 0.9600 ?
  C44 H44B . 0.9600 ?
  C44 H44C . 0.9600 ?
  O2W H2W . 0.89(8) ?
_cod_database_code 2014336