#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202428.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_2202428
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m565
_journal_page_last  m567
_publ_section_title
;
A low-temperature polymorph of the
[5,10,15,20-meso-tetrakis(4-chlorophenyl)porphyrinato-\k^4^N]zinc(II)
nitrobenzene clathrate
;
loop_
_publ_author_name
  'Mikki Vinodu'
  'Israel Goldberg'
_chemical_formula_moiety  'C44 H24 Cl4 N4 Zn, C6 H5 N O2'
_chemical_formula_sum  'C50 H29 Cl4 N5 O2 Zn'
_chemical_formula_iupac  '[Zn (C44 H24 Cl4 N4)], C6 H5 N O2'
_chemical_formula_weight  938.95
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.9390(4)
_cell_length_b  15.2220(4)
_cell_length_c  16.8100(6)
_cell_angle_alpha  115.7470(19)
_cell_angle_beta  97.316(2)
_cell_angle_gamma  96.671(2)
_cell_volume  2005.47(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  1.555
_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
  Zn 0.20672(5) -0.04660(3) -0.09395(2) 0.01917(12) Uani d . 1 . . Zn
  Cl1 -0.44985(11) -0.65953(6) -0.26214(6) 0.0299(2) Uani d . 1 . . Cl
  Cl2 0.38054(11) 0.11211(7) 0.52512(6) 0.0319(2) Uani d . 1 . . Cl
  Cl3 0.82465(10) 0.57873(6) 0.07415(6) 0.0272(2) Uani d . 1 . . Cl
  Cl4 0.07050(12) -0.23179(7) -0.71707(6) 0.0352(2) Uani d . 1 . . Cl
  C1 0.0961(4) -0.1755(2) -0.2964(2) 0.0197(7) Uani d . 1 . . C
  C2 0.0123(4) -0.2720(2) -0.3616(2) 0.0200(7) Uani d . 1 . . C
  H2 0.0013 -0.2993 -0.4252 0.024 Uiso calc R 1 . . H
  C3 -0.0480(4) -0.3168(2) -0.3160(2) 0.0211(8) Uani d . 1 . . C
  H3 -0.1090 -0.3816 -0.3413 0.025 Uiso calc R 1 . . H
  C4 -0.0022(4) -0.2474(2) -0.2212(2) 0.0182(7) Uani d . 1 . . C
  C5 -0.0455(4) -0.2632(2) -0.1498(2) 0.0184(7) Uani d . 1 . . C
  C6 0.0051(4) -0.1975(2) -0.0576(2) 0.0178(7) Uani d . 1 . . C
  C7 -0.0474(4) -0.2075(2) 0.0159(2) 0.0205(7) Uani d . 1 . . C
  H7 -0.1263 -0.2583 0.0107 0.025 Uiso calc R 1 . . H
  C8 0.0342(4) -0.1325(2) 0.0932(2) 0.0215(7) Uani d . 1 . . C
  H8 0.0232 -0.1203 0.1523 0.026 Uiso calc R 1 . . H
  C9 0.1422(4) -0.0737(2) 0.0697(2) 0.0181(7) Uani d . 1 . . C
  C10 0.2575(4) 0.0071(2) 0.1307(2) 0.0177(7) Uani d . 1 . . C
  C11 0.3520(4) 0.0689(2) 0.1064(2) 0.0180(7) Uani d . 1 . . C
  C12 0.4789(4) 0.1478(2) 0.1661(2) 0.0218(8) Uani d . 1 . . C
  H12 0.5210 0.1634 0.2266 0.026 Uiso calc R 1 . . H
  C13 0.5261(4) 0.1950(2) 0.1193(2) 0.0235(8) Uani d . 1 . . C
  H13 0.6072 0.2510 0.1415 0.028 Uiso calc R 1 . . H
  C14 0.4327(4) 0.1460(2) 0.0302(2) 0.0189(7) Uani d . 1 . . C
  C15 0.4403(4) 0.1762(2) -0.0369(2) 0.0185(7) Uani d . 1 . . C
  C16 0.3656(4) 0.1206(2) -0.1270(2) 0.0184(7) Uani d . 1 . . C
  C17 0.3709(4) 0.1511(2) -0.1974(2) 0.0225(8) Uani d . 1 . . C
  H17 0.4169 0.2144 -0.1898 0.027 Uiso calc R 1 . . H
  C18 0.2976(4) 0.0723(2) -0.2758(2) 0.0203(7) Uani d . 1 . . C
  H18 0.2847 0.0695 -0.3339 0.024 Uiso calc R 1 . . H
  C19 0.2428(4) -0.0068(2) -0.2550(2) 0.0184(7) Uani d . 1 . . C
  C20 0.1644(4) -0.1025(2) -0.3178(2) 0.0190(7) Uani d . 1 . . C
  N21 0.0890(3) -0.16187(19) -0.21078(18) 0.0189(6) Uani d . 1 . . N
  N22 0.1180(3) -0.11312(18) -0.02313(18) 0.0182(6) Uani d . 1 . . N
  N23 0.3309(3) 0.06616(19) 0.02234(18) 0.0191(6) Uani d . 1 . . N
  N24 0.2813(3) 0.02470(18) -0.16353(18) 0.0182(6) Uani d . 1 . . N
  C25 -0.1509(4) -0.3600(2) -0.1758(2) 0.0180(7) Uani d . 1 . . C
  C26 -0.2955(4) -0.3869(2) -0.2310(2) 0.0210(7) Uani d . 1 . . C
  H26 -0.3321 -0.3418 -0.2503 0.025 Uiso calc R 1 . . H
  C27 -0.3870(4) -0.4797(2) -0.2580(2) 0.0236(8) Uani d . 1 . . C
  H27 -0.4850 -0.4982 -0.2963 0.028 Uiso calc R 1 . . H
  C28 -0.3339(4) -0.5440(2) -0.2288(2) 0.0216(8) Uani d . 1 . . C
  C29 -0.1911(4) -0.5195(2) -0.1743(2) 0.0231(8) Uani d . 1 . . C
  H29 -0.1548 -0.5652 -0.1556 0.028 Uiso calc R 1 . . H
  C30 -0.1013(4) -0.4267(2) -0.1472(2) 0.0219(8) Uani d . 1 . . C
  H30 -0.0041 -0.4084 -0.1082 0.026 Uiso calc R 1 . . H
  C31 0.2826(4) 0.0313(2) 0.2278(2) 0.0186(7) Uani d . 1 . . C
  C32 0.3199(4) -0.0376(2) 0.2572(2) 0.0246(8) Uani d . 1 . . C
  H32 0.3254 -0.1024 0.2138 0.030 Uiso calc R 1 . . H
  C33 0.3492(4) -0.0141(2) 0.3482(2) 0.0233(8) Uani d . 1 . . C
  H33 0.3733 -0.0623 0.3670 0.028 Uiso calc R 1 . . H
  C34 0.3425(4) 0.0807(3) 0.4107(2) 0.0238(8) Uani d . 1 . . C
  C35 0.3054(4) 0.1513(2) 0.3846(2) 0.0256(8) Uani d . 1 . . C
  H35 0.3002 0.2160 0.4284 0.031 Uiso calc R 1 . . H
  C36 0.2757(4) 0.1261(2) 0.2933(2) 0.0225(8) Uani d . 1 . . C
  H36 0.2502 0.1744 0.2750 0.027 Uiso calc R 1 . . H
  C37 0.5365(4) 0.2757(2) -0.0099(2) 0.0184(7) Uani d . 1 . . C
  C38 0.4895(4) 0.3622(2) 0.0454(2) 0.0218(8) Uani d . 1 . . C
  H38 0.3964 0.3574 0.0662 0.026 Uiso calc R 1 . . H
  C39 0.5772(4) 0.4560(2) 0.0708(2) 0.0232(8) Uani d . 1 . . C
  H39 0.5444 0.5147 0.1085 0.028 Uiso calc R 1 . . H
  C40 0.7125(4) 0.4615(2) 0.0400(2) 0.0202(7) Uani d . 1 . . C
  C41 0.7626(4) 0.3772(2) -0.0147(2) 0.0221(8) Uani d . 1 . . C
  H41 0.8554 0.3823 -0.0357 0.027 Uiso calc R 1 . . H
  C42 0.6743(4) 0.2845(2) -0.0386(2) 0.0207(7) Uani d . 1 . . C
  H42 0.7089 0.2261 -0.0753 0.025 Uiso calc R 1 . . H
  C43 0.1478(4) -0.1298(2) -0.4162(2) 0.0196(7) Uani d . 1 . . C
  C44 0.2406(4) -0.1902(3) -0.4684(2) 0.0260(8) Uani d . 1 . . C
  H44 0.3200 -0.2099 -0.4403 0.031 Uiso calc R 1 . . H
  C45 0.2178(4) -0.2216(3) -0.5608(2) 0.0294(9) Uani d . 1 . . C
  H45 0.2799 -0.2634 -0.5960 0.035 Uiso calc R 1 . . H
  C46 0.1037(4) -0.1911(2) -0.6008(2) 0.0242(8) Uani d . 1 . . C
  C47 0.0130(4) -0.1296(3) -0.5504(2) 0.0257(8) Uani d . 1 . . C
  H47 -0.0637 -0.1080 -0.5782 0.031 Uiso calc R 1 . . H
  C48 0.0360(4) -0.1000(2) -0.4585(2) 0.0240(8) Uani d . 1 . . C
  H48 -0.0266 -0.0581 -0.4237 0.029 Uiso calc R 1 . . H
  C49 0.7346(4) 0.5717(3) 0.4446(3) 0.0310(9) Uani d . 1 . . C
  H49 0.7146 0.6106 0.5027 0.037 Uiso calc R 1 . . H
  C50 0.7976(5) 0.6164(3) 0.3968(3) 0.0343(10) Uani d . 1 . . C
  H50 0.8194 0.6868 0.4218 0.041 Uiso calc R 1 . . H
  C51 0.8291(5) 0.5589(3) 0.3128(3) 0.0358(10) Uani d . 1 . . C
  H51 0.8739 0.5895 0.2805 0.043 Uiso calc R 1 . . H
  C52 0.7942(4) 0.4556(3) 0.2762(3) 0.0325(9) Uani d . 1 . . C
  H52 0.8153 0.4159 0.2185 0.039 Uiso calc R 1 . . H
  C53 0.7300(4) 0.4103(3) 0.3220(3) 0.0280(8) Uani d . 1 . . C
  H53 0.7057 0.3399 0.2967 0.034 Uiso calc R 1 . . H
  C54 0.7016(4) 0.4694(3) 0.4057(2) 0.0246(8) Uani d . 1 . . C
  N55 0.6304(4) 0.4219(2) 0.4547(2) 0.0297(7) Uani d . 1 . . N
  O56 0.6429(4) 0.4697(2) 0.53629(18) 0.0427(7) Uani d . 1 . . O
  O57 0.5560(3) 0.33678(19) 0.4105(2) 0.0402(7) Uani d . 1 . . O
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
  Zn 0.0223(2) 0.0179(2) 0.0142(2) -0.00343(15) 0.00059(15) 0.00716(16)
  Cl1 0.0338(5) 0.0192(4) 0.0295(5) -0.0063(4) 0.0096(4) 0.0065(4)
  Cl2 0.0360(6) 0.0425(5) 0.0157(4) 0.0037(4) 0.0024(4) 0.0135(4)
  Cl3 0.0273(5) 0.0202(4) 0.0281(5) -0.0065(3) 0.0017(4) 0.0093(4)
  Cl4 0.0500(6) 0.0337(5) 0.0140(4) -0.0046(4) 0.0013(4) 0.0082(4)
  C1 0.0210(18) 0.0220(17) 0.0147(16) 0.0007(13) 0.0012(13) 0.0086(14)
  C2 0.0226(19) 0.0172(16) 0.0162(17) -0.0015(13) 0.0001(13) 0.0063(14)
  C3 0.0257(19) 0.0169(16) 0.0169(17) -0.0017(13) -0.0010(14) 0.0070(14)
  C4 0.0177(18) 0.0150(15) 0.0174(17) -0.0002(12) 0.0003(13) 0.0048(14)
  C5 0.0180(18) 0.0205(16) 0.0173(17) 0.0013(13) 0.0031(13) 0.0099(14)
  C6 0.0189(18) 0.0164(16) 0.0174(17) -0.0006(13) 0.0016(13) 0.0087(14)
  C7 0.0231(19) 0.0200(16) 0.0212(17) 0.0018(13) 0.0063(14) 0.0119(15)
  C8 0.0248(19) 0.0248(18) 0.0190(17) 0.0059(14) 0.0076(14) 0.0125(15)
  C9 0.0229(18) 0.0165(15) 0.0154(16) 0.0045(13) 0.0034(13) 0.0077(14)
  C10 0.0199(18) 0.0174(16) 0.0151(16) 0.0031(13) 0.0018(13) 0.0074(14)
  C11 0.0232(18) 0.0179(16) 0.0103(15) 0.0007(13) 0.0002(13) 0.0057(14)
  C12 0.0243(19) 0.0223(17) 0.0147(16) -0.0012(14) -0.0011(14) 0.0075(15)
  C13 0.028(2) 0.0213(17) 0.0176(17) -0.0029(14) 0.0008(14) 0.0087(15)
  C14 0.0209(18) 0.0161(16) 0.0145(16) -0.0010(13) -0.0003(13) 0.0045(14)
  C15 0.0175(17) 0.0181(16) 0.0171(16) -0.0008(13) 0.0041(13) 0.0063(14)
  C16 0.0185(18) 0.0157(15) 0.0195(17) -0.0006(13) 0.0043(13) 0.0075(14)
  C17 0.0244(19) 0.0193(17) 0.0215(18) -0.0008(14) 0.0015(14) 0.0094(15)
  C18 0.0219(19) 0.0220(17) 0.0149(16) -0.0021(13) 0.0002(13) 0.0089(14)
  C19 0.0171(17) 0.0225(17) 0.0182(17) -0.0007(13) 0.0005(13) 0.0135(15)
  C20 0.0194(18) 0.0202(16) 0.0168(17) 0.0021(13) 0.0004(13) 0.0091(14)
  N21 0.0208(15) 0.0201(14) 0.0139(14) -0.0028(11) 0.0005(11) 0.0085(12)
  N22 0.0184(15) 0.0168(13) 0.0149(14) -0.0017(11) 0.0000(11) 0.0052(12)
  N23 0.0215(16) 0.0181(13) 0.0159(14) -0.0016(11) 0.0021(11) 0.0080(12)
  N24 0.0199(15) 0.0138(13) 0.0176(14) -0.0011(11) 0.0015(11) 0.0059(12)
  C25 0.0193(18) 0.0189(16) 0.0139(16) -0.0020(13) 0.0032(13) 0.0072(14)
  C26 0.0222(19) 0.0202(17) 0.0175(17) 0.0016(13) 0.0003(14) 0.0073(15)
  C27 0.0192(18) 0.0235(17) 0.0192(17) -0.0041(14) 0.0014(14) 0.0044(15)
  C28 0.026(2) 0.0155(16) 0.0184(17) -0.0043(13) 0.0061(14) 0.0049(14)
  C29 0.030(2) 0.0210(17) 0.0226(18) 0.0053(14) 0.0087(15) 0.0132(15)
  C30 0.0194(18) 0.0276(18) 0.0142(16) -0.0029(14) 0.0011(13) 0.0079(15)
  C31 0.0194(18) 0.0193(16) 0.0147(16) -0.0010(13) 0.0010(13) 0.0074(14)
  C32 0.033(2) 0.0190(17) 0.0167(17) 0.0046(14) 0.0028(15) 0.0047(15)
  C33 0.027(2) 0.0240(18) 0.0222(18) 0.0055(14) 0.0028(15) 0.0140(16)
  C34 0.0234(19) 0.0332(19) 0.0129(16) -0.0006(15) 0.0014(14) 0.0108(16)
  C35 0.035(2) 0.0206(17) 0.0180(17) 0.0030(15) 0.0058(15) 0.0068(15)
  C36 0.030(2) 0.0178(16) 0.0204(17) 0.0055(14) 0.0051(15) 0.0090(15)
  C37 0.0209(18) 0.0184(16) 0.0123(16) -0.0017(13) -0.0020(13) 0.0067(14)
  C38 0.0211(18) 0.0224(17) 0.0193(17) 0.0000(14) 0.0063(14) 0.0077(15)
  C39 0.0238(19) 0.0175(16) 0.0227(18) 0.0007(13) 0.0051(15) 0.0048(15)
  C40 0.0217(19) 0.0177(16) 0.0191(17) -0.0043(13) -0.0020(14) 0.0103(14)
  C41 0.0202(18) 0.0251(17) 0.0200(17) 0.0004(14) 0.0043(14) 0.0102(15)
  C42 0.0202(18) 0.0195(16) 0.0202(17) 0.0029(13) 0.0035(14) 0.0074(15)
  C43 0.0215(18) 0.0189(16) 0.0140(16) -0.0048(13) 0.0006(13) 0.0067(14)
  C44 0.0206(19) 0.036(2) 0.0225(18) 0.0068(15) 0.0041(15) 0.0140(17)
  C45 0.027(2) 0.035(2) 0.0224(19) 0.0065(16) 0.0079(16) 0.0097(17)
  C46 0.032(2) 0.0224(18) 0.0140(17) -0.0076(15) 0.0010(15) 0.0084(15)
  C47 0.029(2) 0.0273(18) 0.0205(18) 0.0015(15) 0.0000(15) 0.0134(16)
  C48 0.028(2) 0.0212(17) 0.0192(18) 0.0023(14) 0.0031(15) 0.0068(15)
  C49 0.030(2) 0.0272(19) 0.025(2) -0.0058(16) 0.0000(16) 0.0069(17)
  C50 0.035(2) 0.027(2) 0.030(2) -0.0060(16) -0.0024(17) 0.0094(18)
  C51 0.030(2) 0.043(2) 0.037(2) -0.0029(17) 0.0054(18) 0.024(2)
  C52 0.028(2) 0.037(2) 0.027(2) 0.0042(17) 0.0060(16) 0.0104(18)
  C53 0.023(2) 0.0285(19) 0.027(2) 0.0022(15) 0.0016(15) 0.0098(17)
  C54 0.0193(19) 0.0297(19) 0.0223(18) 0.0010(14) -0.0019(14) 0.0120(16)
  N55 0.0309(18) 0.0283(17) 0.0285(18) 0.0000(13) -0.0003(14) 0.0149(15)
  O56 0.0519(19) 0.0470(17) 0.0226(15) -0.0023(14) 0.0030(13) 0.0140(14)
  O57 0.0477(18) 0.0258(14) 0.0437(18) -0.0035(12) 0.0078(14) 0.0158(13)
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
  Zn N23 . 2.022(3) ?
  Zn N21 . 2.023(3) ?
  Zn N24 . 2.031(3) ?
  Zn N22 . 2.043(3) ?
  Cl1 C28 . 1.747(3) ?
  Cl2 C34 . 1.744(4) ?
  Cl3 C40 . 1.752(3) ?
  Cl4 C46 . 1.747(3) ?
  C1 N21 . 1.372(4) ?
  C1 C20 . 1.408(5) ?
  C1 C2 . 1.435(4) ?
  C2 C3 . 1.349(5) ?
  C2 H2 . 0.950 ?
  C3 C4 . 1.447(4) ?
  C3 H3 . 0.950 ?
  C4 N21 . 1.381(4) ?
  C4 C5 . 1.413(5) ?
  C5 C6 . 1.406(4) ?
  C5 C25 . 1.504(4) ?
  C6 N22 . 1.381(4) ?
  C6 C7 . 1.436(5) ?
  C7 C8 . 1.342(5) ?
  C7 H7 . 0.950 ?
  C8 C9 . 1.446(5) ?
  C8 H8 . 0.950 ?
  C9 N22 . 1.383(4) ?
  C9 C10 . 1.402(4) ?
  C10 C11 . 1.415(5) ?
  C10 C31 . 1.489(4) ?
  C11 N23 . 1.384(4) ?
  C11 C12 . 1.443(4) ?
  C12 C13 . 1.348(5) ?
  C12 H12 . 0.950 ?
  C13 C14 . 1.437(4) ?
  C13 H13 . 0.950 ?
  C14 N23 . 1.376(4) ?
  C14 C15 . 1.397(5) ?
  C15 C16 . 1.397(4) ?
  C15 C37 . 1.497(4) ?
  C16 N24 . 1.387(4) ?
  C16 C17 . 1.451(5) ?
  C17 C18 . 1.353(5) ?
  C17 H17 . 0.950 ?
  C18 C19 . 1.444(5) ?
  C18 H18 . 0.950 ?
  C19 N24 . 1.378(4) ?
  C19 C20 . 1.402(4) ?
  C20 C43 . 1.503(5) ?
  C25 C30 . 1.391(5) ?
  C25 C26 . 1.393(5) ?
  C26 C27 . 1.396(4) ?
  C26 H26 . 0.950 ?
  C27 C28 . 1.375(5) ?
  C27 H27 . 0.950 ?
  C28 C29 . 1.380(5) ?
  C29 C30 . 1.390(5) ?
  C29 H29 . 0.950 ?
  C30 H30 . 0.950 ?
  C31 C32 . 1.394(5) ?
  C31 C36 . 1.399(4) ?
  C32 C33 . 1.393(5) ?
  C32 H32 . 0.950 ?
  C33 C34 . 1.381(5) ?
  C33 H33 . 0.950 ?
  C34 C35 . 1.382(5) ?
  C35 C36 . 1.391(5) ?
  C35 H35 . 0.950 ?
  C36 H36 . 0.950 ?
  C37 C42 . 1.392(5) ?
  C37 C38 . 1.392(4) ?
  C38 C39 . 1.400(4) ?
  C38 H38 . 0.950 ?
  C39 C40 . 1.383(5) ?
  C39 H39 . 0.950 ?
  C40 C41 . 1.380(5) ?
  C41 C42 . 1.394(5) ?
  C41 H41 . 0.950 ?
  C42 H42 . 0.950 ?
  C43 C48 . 1.384(5) ?
  C43 C44 . 1.401(5) ?
  C44 C45 . 1.390(5) ?
  C44 H44 . 0.950 ?
  C45 C46 . 1.383(5) ?
  C45 H45 . 0.950 ?
  C46 C47 . 1.384(5) ?
  C47 C48 . 1.387(5) ?
  C47 H47 . 0.950 ?
  C48 H48 . 0.950 ?
  C49 C54 . 1.378(5) ?
  C49 C50 . 1.389(6) ?
  C49 H49 . 0.950 ?
  C50 C51 . 1.388(6) ?
  C50 H50 . 0.950 ?
  C51 C52 . 1.395(5) ?
  C51 H51 . 0.950 ?
  C52 C53 . 1.372(6) ?
  C52 H52 . 0.950 ?
  C53 C54 . 1.378(5) ?
  C53 H53 . 0.950 ?
  C54 N55 . 1.466(5) ?
  N55 O56 . 1.224(4) ?
  N55 O57 . 1.229(4) ?