#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013156.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_2013156
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m70
_journal_page_last  m72
_publ_section_title
;
Bis{[phthalocyaninato(2-)]arsenic(III)} tetradecaiodotetraarsenic(III)
;
loop_
_publ_author_name
  'Janczak, Jan'
  'Kubiak, Ryszard'
_chemical_name_common
;
Arsenic phthalocyanine--arsenic iodide'
;
_chemical_formula_moiety  '2C32 H16 As N8 + , As4 I14 2-'
_chemical_formula_sum  'C64 H32 As6 I14 N16'
_chemical_formula_iupac  '[As (C32 H16 N8)]2 [As4 I14]'
_chemical_formula_weight  3251.18
_chemical_melting_point  decomposition
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  12.081(2)
_cell_length_b  12.600(2)
_cell_length_c  13.950(3)
_cell_angle_alpha  82.32(3)
_cell_angle_beta  71.63(3)
_cell_angle_gamma  83.05(3)
_cell_volume  1990.2(7)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.713
_exptl_crystal_density_meas  2.71
_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
  I1 -0.14007(2) 0.66906(2) 0.34360(2) 0.05007(8) Uani d . 1 . . I
  I2 -0.04973(2) 0.61635(2) 0.599871(18) 0.04586(7) Uani d . 1 . . I
  I3 0.20274(2) 0.63400(2) 0.177721(19) 0.04840(8) Uani d . 1 . . I
  I4 0.09710(3) 0.84230(2) 0.38551(3) 0.06963(10) Uani d . 1 . . I
  I5 0.31390(3) 0.54212(3) 0.45388(3) 0.07663(11) Uani d . 1 . . I
  I6 0.51900(3) 0.77568(3) 0.39807(3) 0.06907(10) Uani d . 1 . . I
  I7 0.59899(3) 0.54383(3) 0.22108(3) 0.08061(11) Uani d . 1 . . I
  As1 0.23402(3) 0.91727(3) 0.04461(3) 0.03357(9) Uani d . 1 . . As
  As2 0.42009(4) 0.67076(4) 0.30478(4) 0.05515(12) Uani d . 1 . . As
  As3 0.05523(3) 0.63816(3) 0.38813(3) 0.03906(10) Uani d . 1 . . As
  N1 0.3455(2) 0.9230(2) -0.1030(2) 0.0356(7) Uani d . 1 . . N
  N2 0.4668(2) 1.0653(2) -0.1056(2) 0.0385(7) Uani d . 1 . . N
  N3 0.2841(2) 1.0705(2) 0.0352(2) 0.0334(6) Uani d . 1 . . N
  N4 0.1360(2) 1.1358(2) 0.1837(2) 0.0364(7) Uani d . 1 . . N
  N5 0.0756(2) 0.9880(2) 0.1217(2) 0.0316(6) Uani d . 1 . . N
  N6 -0.0573(2) 0.8608(2) 0.1126(2) 0.0356(7) Uani d . 1 . . N
  N7 0.1357(2) 0.8430(2) -0.0159(2) 0.0361(7) Uani d . 1 . . N
  N8 0.2869(3) 0.7711(2) -0.1592(2) 0.0399(7) Uani d . 1 . . N
  C1 0.3615(3) 0.8418(3) -0.1664(3) 0.0381(8) Uani d . 1 . . C
  C2 0.4720(3) 0.8466(3) -0.2437(3) 0.0439(9) Uani d . 1 . . C
  C3 0.5279(3) 0.7848(3) -0.3231(3) 0.0466(9) Uani d . 1 . . C
  H3 0.4928 0.7275 -0.3335 0.056 Uiso calc R 1 . . H
  C4 0.6374(3) 0.8101(4) -0.3868(3) 0.0536(11) Uani d . 1 . . C
  H4 0.6767 0.7689 -0.4399 0.064 Uiso calc R 1 . . H
  C5 0.6895(4) 0.8990(4) -0.3709(3) 0.0581(12) Uani d . 1 . . C
  H5 0.7633 0.9142 -0.4138 0.070 Uiso calc R 1 . . H
  C6 0.6347(3) 0.9635(3) -0.2942(3) 0.0487(10) Uani d . 1 . . C
  H6 0.6688 1.0223 -0.2854 0.058 Uiso calc R 1 . . H
  C7 0.5233(3) 0.9354(3) -0.2293(3) 0.0404(9) Uani d . 1 . . C
  C8 0.4439(3) 0.9808(3) -0.1414(3) 0.0381(9) Uani d . 1 . . C
  C9 0.3900(3) 1.1075(3) -0.0250(3) 0.0362(8) Uani d . 1 . . C
  C10 0.4119(3) 1.1986(3) 0.0136(3) 0.0341(8) Uani d . 1 . . C
  C11 0.5047(3) 1.2655(3) -0.0189(3) 0.0434(9) Uani d . 1 . . C
  H11 0.5679 1.2537 -0.0763 0.052 Uiso calc R 1 . . H
  C12 0.4985(3) 1.3491(3) 0.0373(3) 0.0506(11) Uani d . 1 . . C
  H12 0.5600 1.3931 0.0179 0.061 Uiso calc R 1 . . H
  C13 0.4025(3) 1.3707(3) 0.1233(3) 0.0491(10) Uani d . 1 . . C
  H13 0.4016 1.4277 0.1596 0.059 Uiso calc R 1 . . H
  C14 0.3091(3) 1.3062(3) 0.1534(3) 0.0434(9) Uani d . 1 . . C
  H14 0.2434 1.3208 0.2080 0.052 Uiso calc R 1 . . H
  C15 0.3175(3) 1.2195(3) 0.0991(3) 0.0390(9) Uani d . 1 . . C
  C16 0.2377(3) 1.1394(3) 0.1099(3) 0.0393(8) Uani d . 1 . . C
  C17 0.0603(3) 1.0669(3) 0.1869(3) 0.0352(8) Uani d . 1 . . C
  C18 -0.0561(3) 1.0702(3) 0.2584(3) 0.0362(8) Uani d . 1 . . C
  C19 -0.1103(3) 1.1331(3) 0.3358(3) 0.0442(9) Uani d . 1 . . C
  H19 -0.0722 1.1864 0.3496 0.053 Uiso calc R 1 . . H
  C20 -0.2235(3) 1.1142(4) 0.3924(3) 0.0552(11) Uani d . 1 . . C
  H20 -0.2624 1.1547 0.4462 0.066 Uiso calc R 1 . . H
  C21 -0.2810(3) 1.0346(3) 0.3699(3) 0.0479(10) Uani d . 1 . . C
  H21 -0.3575 1.0241 0.4094 0.058 Uiso calc R 1 . . H
  C22 -0.2286(3) 0.9716(3) 0.2920(3) 0.0409(9) Uani d . 1 . . C
  H22 -0.2676 0.9192 0.2779 0.049 Uiso calc R 1 . . H
  C23 -0.1124(3) 0.9907(3) 0.2343(3) 0.0384(9) Uani d . 1 . . C
  C24 -0.0304(3) 0.9388(3) 0.1505(3) 0.0383(9) Uani d . 1 . . C
  C25 0.0204(3) 0.8157(3) 0.0360(3) 0.0374(8) Uani d . 1 . . C
  C26 -0.0047(3) 0.7296(3) -0.0087(3) 0.0369(8) Uani d . 1 . . C
  C27 -0.1041(3) 0.6734(3) 0.0133(3) 0.0464(9) Uani d . 1 . . C
  H27 -0.1702 0.6889 0.0672 0.056 Uiso calc R 1 . . H
  C28 -0.1019(4) 0.5949(3) -0.0466(3) 0.0499(10) Uani d . 1 . . C
  H28 -0.1670 0.5560 -0.0318 0.060 Uiso calc R 1 . . H
  C29 -0.0037(4) 0.5715(3) -0.1297(3) 0.0507(10) Uani d . 1 . . C
  H29 -0.0054 0.5188 -0.1700 0.061 Uiso calc R 1 . . H
  C30 0.0959(4) 0.6267(3) -0.1521(3) 0.0488(10) Uani d . 1 . . C
  H30 0.1610 0.6116 -0.2070 0.059 Uiso calc R 1 . . H
  C31 0.0962(3) 0.7032(3) -0.0920(3) 0.0410(9) Uani d . 1 . . C
  C32 0.1819(3) 0.7738(3) -0.0914(3) 0.0386(8) Uani d . 1 . . C
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
  I1 0.03352(13) 0.06031(17) 0.05398(16) -0.00404(12) -0.01486(12) 0.00649(13)
  I2 0.05039(15) 0.04536(15) 0.03614(13) -0.00687(12) -0.00399(11)
  -0.00420(10)
  I3 0.03833(14) 0.06077(17) 0.03991(14) -0.01447(12) -0.00229(11) 0.00216(12)
  I4 0.1052(3) 0.04647(17) 0.0705(2) -0.03018(17) -0.04276(19) 0.00902(14)
  I5 0.04972(17) 0.0941(3) 0.0809(2) -0.03012(18) -0.01815(16) 0.02663(19)
  I6 0.04821(17) 0.0753(2) 0.0884(2) -0.01425(16) -0.02117(16) -0.01537(18)
  I7 0.0622(2) 0.0930(3) 0.0830(2) -0.00308(19) -0.01381(18) -0.0196(2)
  As1 0.02712(17) 0.0376(2) 0.03404(19) -0.00241(15) -0.00896(15) 0.00195(15)
  As2 0.0404(2) 0.0689(3) 0.0568(3) -0.0147(2) -0.0181(2) 0.0087(2)
  As3 0.03171(19) 0.0435(2) 0.0405(2) -0.01045(17) -0.00990(16) 0.00509(16)
  N1 0.0297(15) 0.0420(17) 0.0325(15) -0.0052(13) -0.0088(13) 0.0052(13)
  N2 0.0328(15) 0.0398(17) 0.0365(16) -0.0066(13) -0.0013(13) -0.0005(13)
  N3 0.0204(13) 0.0383(16) 0.0361(16) -0.0030(12) -0.0041(12) 0.0042(13)
  N4 0.0283(15) 0.0425(17) 0.0368(16) -0.0044(13) -0.0080(13) -0.0013(13)
  N5 0.0243(13) 0.0359(15) 0.0337(15) -0.0066(12) -0.0092(12) 0.0044(12)
  N6 0.0288(15) 0.0393(17) 0.0352(16) -0.0139(13) -0.0028(13) 0.0019(13)
  N7 0.0300(15) 0.0324(16) 0.0459(18) -0.0033(13) -0.0136(13) 0.0022(13)
  N8 0.0343(16) 0.0442(18) 0.0397(17) -0.0032(14) -0.0122(14) 0.0034(14)
  C1 0.0333(18) 0.040(2) 0.038(2) 0.0032(16) -0.0090(16) -0.0059(16)
  C2 0.036(2) 0.050(2) 0.045(2) 0.0011(18) -0.0157(17) -0.0017(18)
  C3 0.041(2) 0.051(2) 0.044(2) 0.0026(18) -0.0055(18) -0.0164(19)
  C4 0.040(2) 0.072(3) 0.043(2) 0.010(2) -0.0056(18) -0.017(2)
  C5 0.036(2) 0.086(3) 0.042(2) 0.000(2) 0.0002(19) -0.005(2)
  C6 0.033(2) 0.056(3) 0.049(2) -0.0040(19) -0.0037(18) 0.0008(19)
  C7 0.0308(18) 0.044(2) 0.042(2) 0.0040(16) -0.0084(16) 0.0001(17)
  C8 0.0285(17) 0.040(2) 0.040(2) -0.0025(16) -0.0084(16) 0.0133(16)
  C9 0.0292(17) 0.0373(19) 0.040(2) -0.0043(15) -0.0097(15) 0.0042(15)
  C10 0.0247(16) 0.0355(19) 0.0370(19) -0.0012(15) -0.0062(15) 0.0048(15)
  C11 0.0317(19) 0.050(2) 0.043(2) -0.0038(17) -0.0053(17) 0.0012(18)
  C12 0.036(2) 0.041(2) 0.070(3) -0.0116(18) -0.013(2) 0.012(2)
  C13 0.043(2) 0.039(2) 0.065(3) -0.0008(18) -0.017(2) -0.0062(19)
  C14 0.0328(19) 0.043(2) 0.054(2) -0.0022(17) -0.0109(17) -0.0086(18)
  C15 0.0246(17) 0.038(2) 0.052(2) -0.0021(15) -0.0097(16) 0.0015(17)
  C16 0.0291(18) 0.045(2) 0.044(2) -0.0076(16) -0.0128(16) 0.0014(17)
  C17 0.0262(17) 0.040(2) 0.0379(19) -0.0023(15) -0.0090(15) -0.0011(16)
  C18 0.0249(16) 0.0382(19) 0.039(2) -0.0044(15) -0.0030(15) 0.0033(15)
  C19 0.0318(19) 0.049(2) 0.050(2) 0.0002(17) -0.0096(17) -0.0057(18)
  C20 0.038(2) 0.073(3) 0.050(2) -0.002(2) -0.0056(19) -0.010(2)
  C21 0.0265(18) 0.068(3) 0.040(2) -0.0026(19) 0.0006(16) 0.0004(19)
  C22 0.0277(17) 0.045(2) 0.045(2) -0.0044(16) -0.0083(16) 0.0071(17)
  C23 0.0214(16) 0.046(2) 0.042(2) -0.0069(15) -0.0072(15) 0.0148(16)
  C24 0.0207(16) 0.046(2) 0.045(2) -0.0090(15) -0.0089(15) 0.0094(17)
  C25 0.0320(18) 0.038(2) 0.042(2) -0.0017(16) -0.0134(16) 0.0005(16)
  C26 0.0365(19) 0.0295(18) 0.051(2) -0.0085(16) -0.0231(17) 0.0043(16)
  C27 0.042(2) 0.049(2) 0.048(2) -0.0061(19) -0.0143(18) 0.0001(19)
  C28 0.047(2) 0.045(2) 0.063(3) -0.0097(19) -0.025(2) 0.001(2)
  C29 0.063(3) 0.042(2) 0.056(3) -0.011(2) -0.029(2) -0.0019(19)
  C30 0.052(2) 0.056(3) 0.045(2) -0.004(2) -0.024(2) -0.0051(19)
  C31 0.041(2) 0.042(2) 0.041(2) -0.0071(17) -0.0138(17) -0.0024(17)
  C32 0.0367(19) 0.0358(19) 0.044(2) -0.0036(16) -0.0145(17) 0.0008(16)
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
  I1 As3 . 2.5963(7) y
  I2 As3 . 2.8133(10) y
  I3 As3 . 2.9182(11) y
  I4 As3 . 2.6742(8) y
  I5 As2 . 2.5533(12) y
  I6 As2 . 2.5868(9) y
  I7 As2 . 2.5816(12) y
  As1 N7 . 2.028(3) y
  As1 N5 . 2.039(3) y
  As1 N3 . 2.068(3) y
  As1 N1 . 2.073(3) y
  As1 I3 . 3.8004(13) y
  As2 I3 . 3.7011(10) y
  As2 I4 . 4.1238(15) y
  As3 I5 . 3.5590(10) y
  As3 I2 2_566 3.1964(9) y
  N1 C8 . 1.390(4) ?
  N1 C1 . 1.397(5) ?
  N2 C8 . 1.327(5) ?
  N2 C9 . 1.338(5) ?
  N3 C16 . 1.382(5) ?
  N3 C9 . 1.387(4) ?
  N4 C17 . 1.322(4) ?
  N4 C16 . 1.333(4) ?
  N5 C17 . 1.393(5) ?
  N5 C24 . 1.409(4) ?
  N6 C24 . 1.295(5) ?
  N6 C25 . 1.322(4) ?
  N7 C32 . 1.392(5) ?
  N7 C25 . 1.413(4) ?
  N8 C1 . 1.316(5) ?
  N8 C32 . 1.321(5) ?
  C1 C2 . 1.429(5) ?
  C2 C3 . 1.386(5) ?
  C2 C7 . 1.409(5) ?
  C3 C4 . 1.387(5) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.423(6) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.378(6) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.420(5) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.436(5) ?
  C9 C10 . 1.416(5) ?
  C10 C15 . 1.394(5) ?
  C10 C11 . 1.407(5) ?
  C11 C12 . 1.377(6) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.411(6) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.394(5) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.387(5) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.440(5) ?
  C17 C18 . 1.446(4) ?
  C18 C19 . 1.371(5) ?
  C18 C23 . 1.407(5) ?
  C19 C20 . 1.377(5) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.407(6) ?
  C20 H20 . 0.9300 ?
  C21 C22 . 1.374(5) ?
  C21 H21 . 0.9300 ?
  C22 C23 . 1.412(5) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.446(5) ?
  C25 C26 . 1.427(5) ?
  C26 C27 . 1.398(5) ?
  C26 C31 . 1.434(5) ?
  C27 C28 . 1.370(6) ?
  C27 H27 . 0.9300 ?
  C28 C29 . 1.407(6) ?
  C28 H28 . 0.9300 ?
  C29 C30 . 1.392(6) ?
  C29 H29 . 0.9300 ?
  C30 C31 . 1.360(5) ?
  C30 H30 . 0.9300 ?
  C31 C32 . 1.447(5) ?
_cod_database_code 2013156