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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013291.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_2013291
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m237
_journal_page_last  m240
_publ_section_title
;
Two isostructural complexes:
dichloro[phthalocyaninato(2-)]tin(IV) and
dichloro[phthalocyaninato(2-)]germanium(IV)
;
loop_
_publ_author_name
  'Jan Janczak'
  'Ryszard Kubiak'
_chemical_name_common  'dichlorphthalocyanine germanium'
_chemical_formula_moiety  'C32 H16 Cl2 Ge N8'
_chemical_formula_sum  'C32 H16 Cl2 Ge N8'
_chemical_formula_iupac  '[Ge (C32 H16 N8) Cl2]'
_chemical_formula_weight  656.02
_chemical_melting_point  'sublimation'
_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  7.3650(10)
_cell_length_b  8.704(2)
_cell_length_c  10.966(2)
_cell_angle_alpha  73.85(3)
_cell_angle_beta  80.61(3)
_cell_angle_gamma  86.39(3)
_cell_volume  666.1(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.635
_exptl_crystal_density_meas  1.63
_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
  Ge 0.5000 0.0000 0.5000 0.0816(3) Uani d S 1 . . Ge
  Cl 0.22982(11) 0.14435(10) 0.41116(8) 0.0687(3) Uani d . 1 . . Cl
  N1 0.3866(5) -0.3169(4) 0.4072(3) 0.0841(9) Uani d . 1 . . N
  N2 0.5651(4) -0.0748(4) 0.3434(3) 0.0763(8) Uani d . 1 . . N
  N3 0.7611(4) 0.1418(4) 0.2114(3) 0.0796(9) Uani d . 1 . . N
  N4 0.6527(5) 0.1896(4) 0.4186(3) 0.0851(9) Uani d . 1 . . N
  C1 0.4963(5) -0.2066(4) 0.3231(4) 0.0766(10) Uani d . 1 . . C
  C2 0.5612(5) -0.2122(5) 0.1943(4) 0.0825(10) Uani d . 1 . . C
  C3 0.5343(6) -0.3205(5) 0.1253(4) 0.0883(11) Uani d . 1 . . C
  H3 0.4639 -0.4112 0.1641 0.106 Uiso calc R 1 . . H
  C4 0.6131(7) -0.2898(6) 0.0008(5) 0.1025(14) Uani d . 1 . . C
  H4 0.5947 -0.3589 -0.0470 0.123 Uiso calc R 1 . . H
  C5 0.7237(6) -0.1532(5) -0.0578(4) 0.0918(12) Uani d . 1 . . C
  H5 0.7770 -0.1334 -0.1434 0.110 Uiso calc R 1 . . H
  C6 0.7514(6) -0.0521(5) 0.0105(4) 0.0840(11) Uani d . 1 . . C
  H6 0.8263 0.0359 -0.0272 0.101 Uiso calc R 1 . . H
  C7 0.6693(6) -0.0794(5) 0.1350(4) 0.0814(10) Uani d . 1 . . C
  C8 0.6717(5) 0.0053(4) 0.2335(4) 0.0759(9) Uani d . 1 . . C
  C9 0.7496(5) 0.2191(4) 0.2967(4) 0.0759(9) Uani d . 1 . . C
  C10 0.8628(7) 0.3607(6) 0.2798(4) 0.1078(18) Uani d . 1 . . C
  C11 0.9684(6) 0.4542(5) 0.1683(5) 0.0928(13) Uani d . 1 . . C
  H11 0.9943 0.4233 0.0926 0.111 Uiso calc R 1 . . H
  C12 1.0318(6) 0.5973(5) 0.1796(5) 0.0923(12) Uani d . 1 . . C
  H12 1.1077 0.6610 0.1102 0.111 Uiso calc R 1 . . H
  C13 0.9866(6) 0.6470(5) 0.2889(5) 0.0979(14) Uani d . 1 . . C
  H13 1.0386 0.7394 0.2936 0.117 Uiso calc R 1 . . H
  C14 0.8694(6) 0.5657(5) 0.3890(5) 0.0850(11) Uani d . 1 . . C
  H14 0.8354 0.6043 0.4606 0.102 Uiso calc R 1 . . H
  C15 0.7998(5) 0.4252(5) 0.3854(4) 0.0799(10) Uani d . 1 . . C
  C16 0.6775(5) 0.3097(4) 0.4740(4) 0.0777(10) 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
  Ge 0.0903(4) 0.0753(4) 0.0770(4) -0.0119(3) 0.0052(3) -0.0250(3)
  Cl 0.0738(5) 0.0686(5) 0.0657(5) 0.0019(4) -0.0033(4) -0.0263(4)
  N1 0.086(2) 0.0753(19) 0.096(2) -0.0091(16) -0.0015(18) -0.0380(17)
  N2 0.0773(18) 0.0684(17) 0.079(2) -0.0123(14) -0.0064(15) -0.0133(15)
  N3 0.086(2) 0.0721(19) 0.079(2) -0.0150(15) 0.0044(16) -0.0242(16)
  N4 0.098(2) 0.078(2) 0.078(2) -0.0108(17) 0.0009(17) -0.0272(16)
  C1 0.078(2) 0.068(2) 0.080(2) 0.0010(17) -0.0023(19) -0.0213(18)
  C2 0.072(2) 0.080(2) 0.096(3) 0.0054(18) -0.010(2) -0.029(2)
  C3 0.094(3) 0.095(3) 0.086(3) -0.007(2) -0.001(2) -0.046(2)
  C4 0.115(3) 0.113(3) 0.094(3) 0.006(3) -0.018(3) -0.053(3)
  C5 0.102(3) 0.100(3) 0.069(2) -0.004(2) 0.009(2) -0.027(2)
  C6 0.093(3) 0.077(2) 0.078(2) 0.0100(19) -0.004(2) -0.0229(19)
  C7 0.087(2) 0.072(2) 0.086(3) 0.0045(19) -0.003(2) -0.029(2)
  C8 0.081(2) 0.071(2) 0.072(2) -0.0040(17) -0.0017(18) -0.0188(17)
  C9 0.081(2) 0.066(2) 0.071(2) -0.0045(17) 0.0017(18) -0.0110(17)
  C10 0.142(4) 0.102(3) 0.081(3) -0.075(3) 0.036(3) -0.040(2)
  C11 0.078(2) 0.073(2) 0.107(3) -0.0114(19) 0.005(2) 0.000(2)
  C12 0.087(3) 0.084(3) 0.100(3) -0.014(2) -0.013(2) -0.012(2)
  C13 0.094(3) 0.062(2) 0.136(4) -0.001(2) -0.040(3) -0.012(3)
  C14 0.086(2) 0.068(2) 0.099(3) -0.0039(19) -0.023(2) -0.014(2)
  C15 0.085(2) 0.074(2) 0.079(2) -0.0049(18) -0.0130(19) -0.0173(19)
  C16 0.086(2) 0.070(2) 0.076(2) -0.0085(18) -0.0063(19) -0.0206(18)
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
  Ge Cl . 2.4747(11) y
  Ge N2 . 1.979(3) y
  Ge N4 . 1.968(3) y
  Ge N2 2_656 1.979(3) ?
  Ge Cl 2_656 2.4747(11) ?
  Ge N4 2_656 1.968(3) ?
  N1 C16 2_656 1.329(5) ?
  N1 C1 . 1.337(5) ?
  N2 C8 . 1.360(5) ?
  N2 C1 . 1.369(5) ?
  N3 C9 . 1.286(5) ?
  N3 C8 . 1.337(5) ?
  N4 C9 . 1.373(5) ?
  N4 C16 . 1.381(5) ?
  C1 C2 . 1.428(6) ?
  C2 C7 . 1.387(6) ?
  C2 C3 . 1.404(6) ?
  C3 C4 . 1.353(6) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.420(7) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.347(6) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.361(6) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.470(6) ?
  C9 C10 . 1.484(5) ?
  C10 C11 . 1.406(5) ?
  C10 C15 . 1.423(6) ?
  C11 C12 . 1.401(6) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.369(7) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.337(6) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.368(5) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.432(5) ?
  C16 N1 2_656 1.329(5) ?
_cod_database_code 2013291