#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200923.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_2200923
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m36
_journal_page_last  m38
_publ_section_title
;
[Phthalocyaninato(2-)]arsenic(III) triiodide
;
loop_
_publ_author_name
  'Jan Janczak'
  'Ynara Marina Idemori'
_chemical_name_common
;
Triiodide phthalocyaninato(2-) arsenic(III)
;
_chemical_formula_moiety  'C32 H16 As N8 1+, I3 1-'
_chemical_formula_sum  'C32 H16 As I3 N8'
_chemical_formula_iupac  '[As (C32 H16 N8)] I3'
_chemical_formula_weight  968.15
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.652(2)
_cell_length_b  17.558(4)
_cell_length_c  19.668(4)
_cell_angle_alpha  90.00
_cell_angle_beta  95.42(3)
_cell_angle_gamma  90.00
_cell_volume  2974.4(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.162
_exptl_crystal_density_meas  2.16
_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  .27718(3)  .194102(15)  .124827(15)  .04829(8) Uani d . 1 . . I
  I2  .39422(4)  .069774(17)  .049510(15)  .06243(10) Uani d . 1 . . I
  I3  .15385(3)  .321420(17)  .204488(17)  .06437(10) Uani d . 1 . . I
  As  .34861(4)  .39137(2)  .057285(19)  .03048(10) Uani d . 1 . . As
  N1  .3323(3)  .41963(16)  -.04593(14)  .0297(7) Uani d . 1 . . N
  N2  .1577(3)  .52872(16)  -.04701(16)  .0320(7) Uani d . 1 . . N
  N3  .2866(3)  .50464(15)  .06586(15)  .0290(7) Uani d . 1 . . N
  N4  .3579(3)  .52371(17)  .18678(15)  .0357(8) Uani d . 1 . . N
  N5  .4953(3)  .41574(15)  .14081(14)  .0317(7) Uani d . 1 . . N
  N6  .6761(3)  .30996(17)  .14123(16)  .0331(7) Uani d . 1 . . N
  N7  .5365(3)  .33020(15)  .03016(15)  .0301(7) Uani d . 1 . . N
  N8  .4571(3)  .30854(16)  -.09043(16)  .0350(7) Uani d . 1 . . N
  C1  .3653(4)  .3690(2)  -.09685(19)  .0303(9) Uani d . 1 . . C
  C2  .2819(4)  .3912(2)  -.16076(18)  .0283(8) Uani d . 1 . . C
  C3  .2766(4)  .3594(2)  -.2262(2)  .0424(10) Uani d . 1 . . C
  H3  .3401  .3189  -.2359  .051 Uiso calc R 1 . . H
  C4  .1718(5)  .3915(2)  -.2757(2)  .0472(11) Uani d . 1 . . C
  H4  .1609  .3700  -.3191  .057 Uiso calc R 1 . . H
  C5  .0814(4)  .4555(2)  -.2623(2)  .0415(10) Uani d . 1 . . C
  H5  .0136  .4758  -.2971  .050 Uiso calc R 1 . . H
  C6  .0920(4)  .4887(2)  -.19780(19)  .0364(10) Uani d . 1 . . C
  H6  .0347  .5317  -.1885  .044 Uiso calc R 1 . . H
  C7  .1925(4)  .4542(2)  -.14857(18)  .0301(9) Uani d . 1 . . C
  C8  .2243(4)  .4717(2)  -.07675(18)  .0284(9) Uani d . 1 . . C
  C9  .1895(4)  .54435(19)  .0185(2)  .0287(9) Uani d . 1 . . C
  C10  .1259(4)  .6088(2)  .05120(19)  .0302(9) Uani d . 1 . . C
  C11  .0211(4)  .6649(2)  .0246(2)  .0383(10) Uani d . 1 . . C
  H11  -.0169  .6660  -.0212  .046 Uiso calc R 1 . . H
  C12  -.0225(4)  .7188(2)  .0710(2)  .0421(10) Uani d . 1 . . C
  H12  -.0934  .7564  .0561  .051 Uiso calc R 1 . . H
  C13  .0380(4)  .7177(2)  .1397(2)  .0461(11) Uani d . 1 . . C
  H13  .0061  .7549  .1690  .055 Uiso calc R 1 . . H
  C14  .1450(4)  .6627(2)  .1658(2)  .0413(10) Uani d . 1 . . C
  H14  .1869  .6627  .2111  .050 Uiso calc R 1 . . H
  C15  .1841(4)  .6077(2)  .11868(19)  .0309(9) Uani d . 1 . . C
  C16  .2850(4)  .5416(2)  .1280(2)  .0319(9) Uani d . 1 . . C
  C17  .4560(4)  .4661(2)  .19321(19)  .0332(9) Uani d . 1 . . C
  C18  .5479(4)  .4478(2)  .2556(2)  .0386(10) Uani d . 1 . . C
  C19  .5543(4)  .4809(2)  .3198(2)  .0399(10) Uani d . 1 . . C
  H19  .4905  .5216  .3287  .048 Uiso calc R 1 . . H
  C20  .6577(5)  .4513(3)  .3695(2)  .0537(12) Uani d . 1 . . C
  H20  .6634  .4721  .4131  .064 Uiso calc R 1 . . H
  C21  .7572(5)  .3894(2)  .3564(2)  .0497(11) Uani d . 1 . . C
  H21  .8265  .3705  .3914  .060 Uiso calc R 1 . . H
  C22  .7515(4)  .3571(2)  .2916(2)  .0414(10) Uani d . 1 . . C
  H22  .8168  .3171  .2821  .050 Uiso calc R 1 . . H
  C23  .6450(4)  .3866(2)  .24202(19)  .0332(9) Uani d . 1 . . C
  C24  .6095(4)  .3665(2)  .1707(2)  .0322(9) Uani d . 1 . . C
  C25  .6425(4)  .29380(19)  .0768(2)  .0307(9) Uani d . 1 . . C
  C26  .7142(4)  .2322(2)  .0419(2)  .0326(9) Uani d . 1 . . C
  C27  .8331(4)  .1811(2)  .0654(2)  .0437(10) Uani d . 1 . . C
  H27  .8795  .1825  .1100  .052 Uiso calc R 1 . . H
  C28  .8771(5)  .1285(2)  .0179(2)  .0497(11) Uani d . 1 . . C
  H28  .9563  .0942  .0311  .060 Uiso calc R 1 . . H
  C29  .8059(5)  .1255(2)  -.0487(2)  .0456(11) Uani d . 1 . . C
  H29  .8361  .0882  -.0782  .055 Uiso calc R 1 . . H
  C30  .6911(4)  .1769(2)  -.0718(2)  .0435(10) Uani d . 1 . . C
  H30  .6455  .1755  -.1165  .052 Uiso calc R 1 . . H
  C31  .6463(4)  .2311(2)  -.02489(19)  .0331(9) Uani d . 1 . . C
  C32  .5381(4)  .2923(2)  -.0318(2)  .0325(9) 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  .04042(16)  .05433(17)  .04863(19)  -.00532(14)  -.00356(13)  .01367(15)
  I2  .0800(2)  .0646(2)  .04028(19)  -.00647(17)  -.00643(16)  -.00551(15)
  I3  .0611(2)  .05784(19)  .0772(2)  .01099(16)  .02269(17)  .00935(18)
  As  .0266(2)  .0342(2)  .0304(2)  -.00322(18)  .00190(17)  .00100(19)
  N1  .0254(17)  .0391(18)  .0238(18)  -.0037(15)  -.0016(14)  -.0023(15)
  N2  .0301(18)  .0346(18)  .031(2)  -.0017(15)  .0023(15)  -.0018(16)
  N3  .0300(18)  .0335(17)  .0233(18)  -.0002(14)  .0018(15)  .0019(15)
  N4  .0345(19)  .0387(19)  .033(2)  -.0003(16)  -.0019(16)  -.0008(15)
  N5  .0304(17)  .0377(18)  .0270(18)  -.0025(15)  .0025(14)  .0012(15)
  N6  .0285(18)  .0351(18)  .036(2)  .0008(15)  .0042(15)  .0045(16)
  N7  .0251(17)  .0369(18)  .0280(19)  .0042(14)  .0004(14)  .0020(15)
  N8  .0326(18)  .0366(18)  .036(2)  .0001(16)  .0034(15)  .0043(16)
  C1  .023(2)  .035(2)  .033(2)  -.0038(18)  .0031(18)  -.0059(19)
  C2  .027(2)  .031(2)  .027(2)  -.0059(18)  .0037(18)  .0043(18)
  C3  .052(3)  .039(2)  .036(3)  .000(2)  .006(2)  -.001(2)
  C4  .062(3)  .057(3)  .023(2)  -.009(2)  .003(2)  -.004(2)
  C5  .038(2)  .049(3)  .035(3)  -.004(2)  -.006(2)  .007(2)
  C6  .043(2)  .038(2)  .027(2)  -.0016(19)  -.002(2)  -.0008(19)
  C7  .030(2)  .039(2)  .023(2)  -.0037(18)  .0044(18)  -.0023(18)
  C8  .027(2)  .033(2)  .025(2)  -.0048(18)  .0043(18)  .0039(18)
  C9  .021(2)  .027(2)  .038(3)  -.0053(17)  .0034(19)  .0015(19)
  C10  .025(2)  .030(2)  .036(2)  -.0027(18)  .0059(18)  .0053(19)
  C11  .037(2)  .035(2)  .042(3)  -.0098(19)  .000(2)  .003(2)
  C12  .028(2)  .034(2)  .065(3)  .0027(18)  .008(2)  .004(2)
  C13  .048(3)  .039(3)  .053(3)  -.003(2)  .013(2)  -.010(2)
  C14  .043(3)  .037(2)  .045(3)  -.005(2)  .007(2)  .001(2)
  C15  .031(2)  .031(2)  .030(2)  -.0095(18)  .0042(18)  -.0013(19)
  C16  .028(2)  .041(2)  .027(2)  .0020(19)  -.0004(18)  .004(2)
  C17  .030(2)  .043(2)  .027(2)  -.007(2)  .0027(19)  .0025(19)
  C18  .037(2)  .040(2)  .039(3)  -.007(2)  .004(2)  .008(2)
  C19  .045(3)  .048(2)  .026(2)  .001(2)  -.001(2)  .001(2)
  C20  .051(3)  .068(3)  .042(3)  -.008(2)  -.002(2)  -.010(2)
  C21  .050(3)  .060(3)  .038(3)  -.003(2)  -.007(2)  .006(2)
  C22  .029(2)  .046(2)  .047(3)  .0035(19)  -.006(2)  .000(2)
  C23  .032(2)  .034(2)  .033(2)  -.0070(19)  .0004(19)  .0002(19)
  C24  .029(2)  .029(2)  .038(3)  .0015(18)  -.0043(19)  .0084(19)
  C25  .026(2)  .032(2)  .035(3)  -.0064(17)  .0047(19)  .0002(19)
  C26  .024(2)  .032(2)  .042(3)  -.0031(18)  .0054(19)  .006(2)
  C27  .033(2)  .046(3)  .053(3)  -.004(2)  .007(2)  .011(2)
  C28  .044(3)  .036(2)  .071(4)  .010(2)  .013(3)  .004(2)
  C29  .046(3)  .041(3)  .051(3)  .002(2)  .015(2)  -.004(2)
  C30  .034(2)  .044(2)  .053(3)  .000(2)  .007(2)  -.004(2)
  C31  .027(2)  .033(2)  .040(3)  -.0062(19)  .0061(19)  .001(2)
  C32  .027(2)  .038(2)  .033(2)  .0041(18)  .0083(19)  -.0019(19)
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 I2 . 2.8755(7) y
  I1 I3 . 2.9844(7) y
  As N5 . 2.025(3) y
  As N7 . 2.060(3) y
  As N3 . 2.071(3) y
  As N1 . 2.082(3) y
  As I1 . 3.7813(9) y
  As I3 . 3.6948(9) y
  N1 C1 . 1.389(4) ?
  N1 C8 . 1.403(4) ?
  N2 C8 . 1.319(4) ?
  N2 C9 . 1.320(4) ?
  N3 C9 . 1.383(4) ?
  N3 C16 . 1.386(4) ?
  N4 C16 . 1.301(4) ?
  N4 C17 . 1.320(4) ?
  N5 C24 . 1.400(4) ?
  N5 C17 . 1.423(4) ?
  N6 C25 . 1.304(4) ?
  N6 C24 . 1.311(4) ?
  N7 C32 . 1.389(4) ?
  N7 C25 . 1.390(4) ?
  N8 C32 . 1.323(4) ?
  N8 C1 . 1.325(4) ?
  C1 C2 . 1.443(5) ?
  C2 C7 . 1.384(5) ?
  C2 C3 . 1.399(5) ?
  C3 C4 . 1.386(5) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.408(5) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.392(5) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.379(5) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.446(4) ?
  C9 C10 . 1.438(5) ?
  C10 C15 . 1.375(4) ?
  C10 C11 . 1.406(5) ?
  C11 C12 . 1.391(5) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.402(5) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.401(5) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.403(5) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.454(5) ?
  C17 C18 . 1.434(5) ?
  C18 C19 . 1.387(5) ?
  C18 C23 . 1.404(5) ?
  C19 C20 . 1.363(5) ?
  C19 H19 .  .9300 ?
  C20 C21 . 1.425(5) ?
  C20 H20 .  .9300 ?
  C21 C22 . 1.392(5) ?
  C21 H21 .  .9300 ?
  C22 C23 . 1.378(5) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.450(5) ?
  C25 C26 . 1.451(5) ?
  C26 C31 . 1.387(4) ?
  C26 C27 . 1.409(5) ?
  C27 C28 . 1.391(5) ?
  C27 H27 .  .9300 ?
  C28 C29 . 1.395(5) ?
  C28 H28 .  .9300 ?
  C29 C30 . 1.387(5) ?
  C29 H29 .  .9300 ?
  C30 C31 . 1.406(5) ?
  C30 H30 .  .9300 ?
  C31 C32 . 1.422(5) ?