data_2013222
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m7
_journal_page_last  m9
_publ_section_title
;
Two polymorphs of bis(1,10-phenanthroline-\k^2^N,N')copper(I) iodide
;
loop_
_publ_author_name
  'Clarke, Rachael'
  'Latham, Kay'
  'Rix, Colin'
  'White, Jonathan'
_chemical_formula_moiety  'C24 H16 Cu N4 + , I -'
_chemical_formula_sum  'C24 H16 Cu I N4'
_chemical_formula_iupac  '[Cu (C12 H8 N2)2] I'
_chemical_formula_weight  550.85
_chemical_melting_point  'decomposition, greater than 373K'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C c c a'
_symmetry_space_group_name_Hall  '-C 2b 2bc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z'
  'x+1/2, -y, -z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1, -y+1/2, z'
  'x+1, -y+1/2, -z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z'
  '-x-1/2, y, z-1/2'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x, y+1/2, -z'
  '-x, y+1/2, z-1/2'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.2547(7)
_cell_length_b  29.4171(13)
_cell_length_c  18.1262(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  8667.3(7)
_cell_formula_units_Z  16
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.689
_diffrn_ambient_temperature  293(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
  C2' 0.8378(2) 0.68781(13) 0.3827(2) 0.1028(12) Uani d . 1 . . C
  H2' 0.8881 0.6800 0.3617 0.123 Uiso calc R 1 . . H
  C2 1.0079(2) 0.64030(11) 0.63142(19) 0.0892(10) Uani d . 1 . . C
  H2 0.9726 0.6616 0.6524 0.107 Uiso calc R 1 . . H
  C3' 0.7866(3) 0.71731(15) 0.3446(2) 0.1012(15) Uani d . 1 . . C
  H3' 0.8028 0.7289 0.2992 0.145 Uiso calc R 1 . . H
  C3 1.0822(3) 0.63158(12) 0.6667(2) 0.0977(11) Uani d . 1 . . C
  H3 1.0953 0.6464 0.7104 0.117 Uiso calc R 1 . . H
  C4 1.1356(2) 0.60112(13) 0.6366(2) 0.0910(10) Uani d . 1 . . C
  H4 1.1853 0.5949 0.6599 0.109 Uiso calc R 1 . . H
  C4' 0.7132(2) 0.72909(13) 0.3736(2) 0.1043(12) Uani d . 1 . . C
  H4' 0.6786 0.7487 0.3481 0.125 Uiso calc R 1 . . H
  C5' 0.6893(2) 0.71162(11) 0.44248(19) 0.0808(9) Uani d . 1 . . C
  C5 1.11512(18) 0.57918(10) 0.57027(17) 0.0705(8) Uani d . 1 . . C
  C6 1.1671(2) 0.54766(12) 0.5334(2) 0.0942(11) Uani d . 1 . . C
  H6 1.2183 0.5408 0.5535 0.113 Uiso calc R 1 . . H
  C6' 0.6138(2) 0.72202(14) 0.4782(3) 0.1050(12) Uani d . 1 . . C
  H6' 0.5773 0.7420 0.4556 0.126 Uiso calc R 1 . . H
  C7' 0.5938(2) 0.70387(14) 0.5435(2) 0.1035(12) Uani d . 1 . . C
  H7' 0.5444 0.7121 0.5658 0.124 Uiso calc R 1 . . H
  C7 1.1442(2) 0.52766(13) 0.4707(2) 0.0923(10) Uani d . 1 . . C
  H7 1.1805 0.5079 0.4472 0.111 Uiso calc R 1 . . H
  C8 1.06547(17) 0.53581(10) 0.43879(16) 0.0694(8) Uani d . 1 . . C
  C8' 0.64659(19) 0.67213(11) 0.57956(19) 0.0794(9) Uani d . 1 . . C
  C9' 0.6288(2) 0.65142(13) 0.6469(2) 0.0985(11) Uani d . 1 . . C
  H9' 0.5802 0.6584 0.6715 0.118 Uiso calc R 1 . . H
  C9 1.0373(2) 0.51483(12) 0.37360(19) 0.0895(10) Uani d . 1 . . C
  H9 1.0708 0.4945 0.3483 0.107 Uiso calc R 1 . . H
  C10' 0.6823(3) 0.62118(12) 0.6764(2) 0.1052(12) Uani d . 1 . . C
  H10' 0.6707 0.6072 0.7212 0.126 Uiso calc R 1 . . H
  C10 0.9609(2) 0.52460(14) 0.34801(19) 0.0969(11) Uani d . 1 . . C
  H10 0.9416 0.5112 0.3049 0.116 Uiso calc R 1 . . H
  C11 0.91194(18) 0.55465(12) 0.38667(18) 0.0904(10) Uani d . 1 . . C
  H11 0.8596 0.5608 0.3684 0.108 Uiso calc R 1 . . H
  C11' 0.7553(2) 0.61113(12) 0.63876(19) 0.0927(11) Uani d . 1 . . C
  H11' 0.7915 0.5903 0.6596 0.111 Uiso calc R 1 . . H
  C12 1.01227(16) 0.56637(10) 0.47381(17) 0.0602(7) Uani d . 1 . . C
  C12' 0.74379(17) 0.68126(10) 0.47703(19) 0.0674(8) Uani d . 1 . . C
  C13 1.03782(17) 0.58919(9) 0.53950(15) 0.0610(7) Uani d . 1 . . C
  C13' 0.72166(18) 0.66072(10) 0.54574(17) 0.0663(7) Uani d . 1 . . C
  N1' 0.81822(14) 0.67013(9) 0.44814(14) 0.0769(7) Uani d . 1 . . N
  N1 0.98474(14) 0.62001(8) 0.56971(13) 0.0702(6) Uani d . 1 . . N
  N2' 0.77507(15) 0.62990(8) 0.57505(14) 0.0730(7) Uani d . 1 . . N
  N2 0.93517(13) 0.57531(8) 0.44844(13) 0.0710(6) Uani d . 1 . . N
  Cu 0.87799(2) 0.623557(13) 0.51168(2) 0.08789(18) Uani d . 1 . . Cu
  I1 0.7500 0.5000 0.750599(14) 0.07188(12) Uani d S 1 . . I
  I2 1.0000 0.7500 0.7500 0.07215(14) Uani d S 1 . . I
  I3 1.0000 0.7500 0.2500 0.07597(15) Uani d S 1 . . I
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
  C2' 0.076(2) 0.143(3) 0.090(3) -0.001(2) 0.005(2) 0.032(2)
  C2 0.105(3) 0.082(2) 0.081(2) 0.015(2) -0.008(2) -0.0162(19)
  C3' 0.093(3) 0.168(4) 0.103(3) -0.006(3) -0.011(2) 0.065(3)
  C3 0.114(3) 0.101(3) 0.078(2) 0.002(2) -0.021(2) -0.016(2)
  C4 0.086(2) 0.103(3) 0.085(2) 0.006(2) -0.0251(19) 0.003(2)
  C4' 0.091(3) 0.117(3) 0.105(3) 0.003(2) -0.030(2) 0.039(2)
  C5' 0.072(2) 0.080(2) 0.090(2) 0.0082(17) -0.0180(18) 0.0098(18)
  C5 0.0677(18) 0.0737(19) 0.0702(19) 0.0059(16) -0.0116(16) 0.0059(15)
  C6 0.069(2) 0.115(3) 0.099(3) 0.029(2) -0.015(2) -0.008(2)
  C6' 0.084(3) 0.110(3) 0.121(3) 0.037(2) -0.020(3) 0.002(3)
  C7' 0.076(2) 0.122(3) 0.113(3) 0.031(2) 0.005(2) -0.007(3)
  C7 0.070(2) 0.108(3) 0.099(3) 0.0293(19) 0.005(2) -0.016(2)
  C8 0.0581(16) 0.081(2) 0.0691(19) 0.0048(15) 0.0121(15) -0.0037(16)
  C8' 0.072(2) 0.084(2) 0.082(2) 0.0139(17) 0.0086(17) -0.0091(18)
  C9' 0.094(3) 0.109(3) 0.092(3) 0.020(2) 0.028(2) -0.012(2)
  C9 0.082(2) 0.110(3) 0.076(2) 0.000(2) 0.0244(19) -0.025(2)
  C10' 0.130(3) 0.103(3) 0.083(2) 0.013(2) 0.034(2) 0.009(2)
  C10 0.066(2) 0.151(3) 0.074(2) -0.012(2) 0.0085(18) -0.036(2)
  C11 0.0547(18) 0.142(3) 0.075(2) -0.0002(18) 0.0031(16) -0.021(2)
  C11' 0.111(3) 0.087(2) 0.080(2) 0.027(2) 0.018(2) 0.0110(19)
  C12 0.0529(15) 0.0701(18) 0.0577(17) 0.0013(13) 0.0071(13) 0.0047(15)
  C12' 0.0593(17) 0.073(2) 0.0700(19) 0.0035(14) -0.0112(16) -0.0007(17)
  C13 0.0641(16) 0.0584(16) 0.0606(18) 0.0033(13) 0.0009(14) 0.0066(14)
  C13' 0.0649(17) 0.0668(18) 0.0672(19) 0.0066(15) -0.0006(15) -0.0079(15)
  N1' 0.0633(15) 0.0945(19) 0.0728(16) 0.0059(13) 0.0024(13) 0.0128(14)
  N1 0.0760(15) 0.0680(15) 0.0668(16) 0.0134(12) -0.0044(12) -0.0055(13)
  N2' 0.0774(16) 0.0730(17) 0.0687(16) 0.0165(13) 0.0079(13) 0.0049(13)
  N2 0.0574(14) 0.0927(18) 0.0630(15) 0.0047(13) 0.0020(12) -0.0056(13)
  Cu 0.0715(3) 0.1059(4) 0.0863(3) 0.0307(2) 0.0031(2) 0.0017(2)
  I1 0.06453(19) 0.0843(2) 0.0668(2) 0.00965(13) 0.000 0.000
  I2 0.0823(3) 0.0617(2) 0.0724(3) 0.000 0.000 0.000
  I3 0.0531(2) 0.1079(3) 0.0670(3) 0.000 0.000 0.000
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
  C2' N1' . 1.333(4) yes
  C2' C3' . 1.387(5) ?
  C2' H2' . 0.9300 ?
  C2 N1 . 1.323(4) yes
  C2 C3 . 1.390(4) ?
  C2 H2 . 0.9300 ?
  C3' C4' . 1.348(5) ?
  C3' H3' . 0.9300 ?
  C3 C4 . 1.361(5) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.405(4) ?
  C4 H4 . 0.9300 ?
  C4' C5' . 1.405(5) ?
  C4' H4' . 0.9300 ?
  C5' C12' . 1.405(4) ?
  C5' C6' . 1.421(5) ?
  C5 C13 . 1.406(4) ?
  C5 C6 . 1.421(4) ?
  C6 C7 . 1.333(5) ?
  C6 H6 . 0.9300 ?
  C6' C7' . 1.338(5) ?
  C6' H6' . 0.9300 ?
  C7' C8' . 1.427(5) ?
  C7' H7' . 0.9300 ?
  C7 C8 . 1.425(4) ?
  C7 H7 . 0.9300 ?
  C8 C12 . 1.400(4) ?
  C8 C9 . 1.410(4) ?
  C8' C9' . 1.394(5) ?
  C8' C13' . 1.406(4) ?
  C9' C10' . 1.355(5) ?
  C9' H9' . 0.9300 ?
  C9 C10 . 1.357(5) ?
  C9 H9 . 0.9300 ?
  C10' C11' . 1.400(4) ?
  C10' H10' . 0.9300 ?
  C10 C11 . 1.380(4) ?
  C10 H10 . 0.9300 ?
  C11 N2 . 1.329(4) yes
  C11 H11 . 0.9300 ?
  C11' N2' . 1.320(4) yes
  C11' H11' . 0.9300 ?
  C12 N2 . 1.361(3) yes
  C12 C13 . 1.428(4) ?
  C12' N1' . 1.358(3) yes
  C12' C13' . 1.430(4) ?
  C13 N1 . 1.366(3) yes
  C13' N2' . 1.363(3) yes
  N1' Cu . 2.037(2) yes
  N1 Cu . 2.032(2) yes
  N2' Cu . 2.038(2) yes
  N2 Cu . 2.048(2) yes