#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200468.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_2200468
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m346
_journal_page_last  m348
_publ_section_title
;
[5,10,15,20-meso-Tetrakis(2-thienyl)porphyrinato-\k^4^N]copper(II)
;
loop_
_publ_author_name
  'Yael Diskin-Posner'
  'Srinivasan Balasubramanian'
  'Goutam Kumar Patra'
  'Israel Goldberg'
_chemical_formula_moiety  'C36 H20 Cu N4 S4'
_chemical_formula_sum  'C36 H20 Cu N4 S4'
_chemical_formula_iupac  '[Cu(C36 H20 N4 S4)]'
_chemical_formula_weight  700.34
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
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  6.5550(2)
_cell_length_b  10.9180(3)
_cell_length_c  20.5590(6)
_cell_angle_alpha  90.00
_cell_angle_beta  93.2030(15)
_cell_angle_gamma  90.00
_cell_volume  1469.06(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  1.583
_diffrn_ambient_temperature  110(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
  N1  .6931(4)  -.0297(3)  .42979(14)  .0167(6) Uani d . 1 . . N
  N2  .6580(4)  .1511(3)  .52748(14)  .0170(6) Uani d . 1 . . N
  C3  .8155(5)  .2042(3)  .49591(17)  .0180(7) Uani d . 1 . . C
  C4  .9098(5)  .1549(3)  .44295(17)  .0179(7) Uani d . 1 . . C
  C5  .8570(5)  .0422(3)  .41479(16)  .0181(7) Uani d . 1 . . C
  C6  .9683(6)  -.0154(3)  .36476(18)  .0220(8) Uani d . 1 . . C
  H6 1.0887  .0148  .3466  .026 Uiso calc R 1 . . H
  C7  .8695(6)  -.1203(3)  .34843(17)  .0212(8) Uani d . 1 . . C
  H7  .9071  -.1779  .3166  .025 Uiso calc R 1 . . H
  C8  .6969(5)  -.1287(3)  .38822(16)  .0173(7) Uani d . 1 . . C
  C9  .5508(5)  -.2220(3)  .38367(16)  .0171(7) Uani d . 1 A . C
  C10  .3882(5)  -.2323(3)  .42396(16)  .0179(7) Uani d . 1 . . C
  C11  .2551(6)  -.3367(3)  .42475(18)  .0220(8) Uani d . 1 . . C
  H11  .2538  -.4043  .3956  .026 Uiso calc R 1 . . H
  C12  .1320(6)  -.3210(3)  .47459(18)  .0229(8) Uani d . 1 . . C
  H12  .0303  -.3763  .4878  .028 Uiso calc R 1 . . H
  C13 1.0738(6)  .2265(3)  .41429(17)  .0200(7) Uani d . 1 . . C
  S14 1.05374(18)  .27758(11)  .33550(5)  .0311(3) Uani d . 1 . . S
  C15 1.2805(7)  .3491(4)  .3413(2)  .0368(11) Uani d . 1 . . C
  H15 1.3348  .3942  .3067  .044 Uiso calc R 1 . . H
  C16 1.3760(6)  .3356(4)  .3997(2)  .0335(10) Uani d . 1 . . C
  H16 1.5060  .3709  .4103  .040 Uiso calc R 1 . . H
  C17 1.2701(5)  .2647(3)  .44526(14)  .0084(6) Uani d . 1 . . C
  H17 1.3187  .2455  .4884  .010 Uiso calc R 1 . . H
  C18  .5728(5)  -.3171(3)  .33281(17)  .0179(7) Uani d D 1 . . C
  S19  .4076(3)  -.32363(17)  .26643(8)  .0225(4) Uani d P  .50 A 1 S
  C20  .5331(6)  -.4338(4)  .23345(18)  .0287(9) Uani d . 1 . . C
  H20  .4951  -.4630  .1910  .034 Uiso calc R 1 A 1 H
  C21  .6918(7)  -.4816(4)  .26840(19)  .0287(9) Uani d . 1 A . C
  H21  .7710  -.5492  .2553  .034 Uiso calc R 1 B 1 H
  C22  .729(3)  -.4090(18)  .3352(10)  .124(8) Uani d PD  .50 A 1 C
  H22  .8316  -.4233  .3689  .145 Uiso calc R  .5 . . H
  C19  .435(2)  -.3220(9)  .2723(4)  .024(3) Uani d P  .50 A 2 C
  H19  .3207  -.2723  .2600  .030 Uiso calc R  .5 . . H
  S22  .7498(3)  -.42670(18)  .33832(10)  .0284(5) Uani d P  .50 A 2 S
  Cu23  .5000  .0000  .5000  .01424(19) Uani d S 1 . . Cu
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
  N1  .0205(15)  .0140(14)  .0158(14)  -.0017(11)  .0029(12)  -.0010(11)
  N2  .0181(15)  .0162(15)  .0169(14)  -.0004(11)  .0021(12)  -.0025(11)
  C3  .0170(17)  .0174(18)  .0195(17)  -.0017(13)  .0004(14)  .0008(14)
  C4  .0185(17)  .0174(17)  .0180(17)  .0002(13)  .0027(14)  .0012(13)
  C5  .0204(18)  .0173(18)  .0167(16)  .0000(14)  .0025(14)  .0013(14)
  C6  .0232(19)  .0225(19)  .0213(18)  -.0015(15)  .0099(15)  -.0012(14)
  C7  .0269(19)  .0192(18)  .0183(17)  .0005(14)  .0083(15)  -.0038(14)
  C8  .0212(18)  .0158(17)  .0149(16)  .0025(13)  .0012(14)  -.0008(13)
  C9  .0218(18)  .0150(17)  .0144(16)  .0019(14)  .0012(14)  -.0008(13)
  C10  .0187(17)  .0184(18)  .0166(16)  .0002(13)  .0012(14)  -.0035(13)
  C11  .0234(19)  .0170(18)  .0259(19)  -.0024(14)  .0035(16)  -.0070(14)
  C12  .0235(19)  .0183(18)  .0274(19)  -.0060(14)  .0053(16)  -.0045(15)
  C13  .0234(18)  .0172(17)  .0199(17)  -.0013(14)  .0062(15)  -.0020(14)
  S14  .0309(6)  .0315(6)  .0306(6)  -.0069(5)  .0025(5)  .0047(4)
  C15  .053(3)  .022(2)  .038(2)  -.0013(19)  .026(2)  .0044(18)
  C16  .023(2)  .025(2)  .054(3)  -.0041(16)  .010(2)  -.0013(19)
  C17  .0094(14)  .0086(14)  .0077(13)  -.0036(11)  .0036(12)  .0043(11)
  C18  .0213(18)  .0160(17)  .0167(16)  -.0005(14)  .0041(14)  -.0038(13)
  S19  .0333(10)  .0200(9)  .0139(8)  -.0001(7)  -.0010(7)  -.0057(7)
  C20  .038(2)  .030(2)  .0183(18)  -.0086(18)  .0049(17)  -.0060(16)
  C21  .034(2)  .027(2)  .027(2)  .0033(17)  .0160(18)  .0004(16)
  C22  .129(18)  .14(2)  .103(15)  -.040(15)  .034(14)  -.039(14)
  C19  .020(9)  .027(5)  .023(4)  -.009(5)  .009(5)  -.005(4)
  S22  .0302(10)  .0258(10)  .0303(10)  -.0057(8)  .0119(8)  -.0152(8)
  Cu23  .0162(3)  .0130(3)  .0138(3)  -.0009(2)  .0030(2)  -.0018(2)
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
  N1 C5 . 1.379(6) ?
  N1 C8 . 1.380(6) ?
  N1 Cu23 . 1.999(4) ?
  N2 C3 . 1.377(6) ?
  N2 C10 3_656 1.382(6) ?
  N2 Cu23 . 2.012(4) ?
  C3 C4 . 1.390(7) ?
  C3 C12 3_656 1.446(6) ?
  C4 C5 . 1.396(7) ?
  C4 C13 . 1.478(6) ?
  C5 C6 . 1.438(7) ?
  C6 C7 . 1.350(7) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.435(7) ?
  C7 H7 .  .9500 ?
  C8 C9 . 1.398(6) ?
  C9 C10 . 1.391(7) ?
  C9 C18 . 1.486(6) ?
  C10 N2 3_656 1.382(6) ?
  C10 C11 . 1.436(6) ?
  C11 C12 . 1.350(7) ?
  C11 H11 .  .9500 ?
  C12 C3 3_656 1.446(6) ?
  C12 H12 .  .9500 ?
  C13 C17 . 1.464(6) ?
  C13 S14 . 1.711(5) ?
  S14 C15 . 1.677(6) ?
  C15 C16 . 1.331(9) ?
  C15 H15 .  .9500 ?
  C16 C17 . 1.425(7) ?
  C16 H16 .  .9500 ?
  C17 H17 .  .9500 ?
  C18 C19 . 1.496(13) ?
  C18 C22 . 1.433(16) ?
  C18 S22 . 1.666(4) ?
  C18 S19 . 1.696(5) ?
  S19 C20 . 1.626(6) ?
  C20 C21 . 1.337(8) ?
  C20 C19 . 1.610(13) ?
  C20 H20 .  .9500 ?
  C21 S22 . 1.584(5) ?
  C21 C22 . 1.59(2) ?
  C21 H21 .  .9500 ?
  C22 H22 .  .9500 ?
  C19 H19 .  .9500 ?
  Cu23 N1 3_656 1.999(4) ?
  Cu23 N2 3_656 2.012(4) ?