#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010438.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_2010438
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  195
_journal_page_last  197
_publ_section_title
;
(Tetraphenylporphyrinato)zirconium(IV) Diacetate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Huhmann, Jean L.'
  'Corey, Joyce Y.'
  'Rath, Nigam P.'
_chemical_formula_moiety  'C49 H36 Cl2 N4 O4 Zr1'
_chemical_formula_sum  'C49 H36 Cl2 N4 O4 Zr1'
_chemical_formula_weight  906.9
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  17.985(7)
_cell_length_b  15.900(7)
_cell_length_c  15.042(5)
_cell_angle_alpha  90.
_cell_angle_beta  104.23(4)
_cell_angle_gamma  90.
_cell_volume  4172(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.444
_refine_ls_R_factor_obs  0.0763
_refine_ls_wR_factor_obs  0.0822
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Zr .0 .31010(10)
  .2500 .0290(10)
  O(1) .0411(3) .2111(3) .1671(4) .047(2)
  O(2) .1035(3) .2268(4) .3087(4) .046(2)
  N(1) -.0508(4) .3714(4) .1141(4) .035(2)
  N(2) .1007(4) .3792(4) .2181(4) .035(2)
  C(1) -.1293(5) .3822(5) .0764(5) .035(3)
  C(2) -.1421(5) .3808(6) -.0215(6) .045(3)
  C(3) -.0757(5) .3704(5) -.0444(6) .046(3)
  C(4) -.0169(5) .3675(5) .0415(5) .036(3)
  C(5) .0613(5) .3692(5) .0487(5) .036(3)
  C(6) .1160(5) .3827(5) .1332(5) .037(3)
  C(7) .1942(5) .4045(6) .1414(6) .046(4)
  C(8) .2276(5) .4136(6) .2306(6) .042(3)
  C(9) .1705(5) .3961(5) .2803(5) .038(3)
  C(10) .1835(5) .3965(5) .3736(5) .035(3)
  C(11) .2646(5) .4135(6) .4293(5) .040(3)
  C(12) .3148(6) .3480(7) .4533(7) .068(4)
  C(13) .3895(5) .3655(9) .5047(8) .075(5)
  C(14) .4113(6) .4428(10) .5317(7) .081(5)
  C(15) .3611(6) .5094(8) .5083(7) .071(5)
  C(16) .2876(5) .4935(7) .4559(6) .057(4)
  C(17) .0913(5) .3579(6) -.0349(6) .041(3)
  C(18) .0741(5) .4135(6) -.1077(6) .048(4)
  C(19) .1021(6) .4009(7) -.1849(6) .057(4)
  C(20) .1472(6) .3331(9) -.1892(7) .071(5)
  C(21) .1659(6) .2778(8) -.1170(8) .075(5)
  C(22) .1382(5) .2898(6) -.0401(7) .062(4)
  C(23) .0952(5) .1877(6) .2344(7) .048(3)
  C(24) .1471(6) .1173(7) .2272(8) .085(5)
  C(25) .0 .8234(19) .2500 .175(11)
  Cl .0478(8) .9169(10) .2176(10) .224(6)
  Cl' .0433(6) .8531(8) .1762(7) .161(4)
  H(2A) -.1914 .3860 -.0639 .080
  H(3A) -.0678 .3662 -.1050 .080
  H(7A) .2185 .4108 .0916 .080
  H(8A) .2799 .4295 .2570 .080
  H(12A) .2992 .2916 .4348 .080
  H(13A) .4258 .3204 .5211 .080
  H(14A) .4626 .4526 .5676 .080
  H(15A) .3767 .5652 .5290 .080
  H(16A) .2523 .5392 .4372 .080
  H(18A) .0423 .4613 -.1043 .080
  H(19A) .0897 .4398 -.2351 .080
  H(20A) .1659 .3241 -.2431 .080
  H(21A) .1983 .2304 -.1201 .080
  H(22A) .1513 .2516 .0108 .080
  H(24A) .1846 .1356 .1957 .080
  H(24B) .1726 .0984 .2876 .080
  H(24C) .1177 .0719 .1938 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zr O(1) . . 2.243(6) yes
  Zr N(1) . . 2.246(6) yes
  Zr C(23) . . 2.640(10) yes
  Zr O(2) . . 2.278(6) yes
  Zr N(2) . . 2.268(7) yes
  O(1) C(23) . . 1.274(10) yes
  N(1) C(1) . . 1.397(10) yes
  N(2) C(6) . . 1.372(11) yes
  C(1) C(2) . . 1.434(12) yes
  C(3) C(4) . . 1.456(11) yes
  C(5) C(6) . . 1.418(10) yes
  C(7) C(8) . . 1.337(11) yes
  C(9) C(10) . . 1.365(11) yes
  O(2) C(23) . . 1.254(11) yes
  N(1) C(4) . . 1.377(12) yes
  N(2) C(9) . . 1.395(9) yes
  C(2) C(3) . . 1.330(14) yes
  C(4) C(5) . . 1.385(12) yes
  C(6) C(7) . . 1.424(12) yes
  C(8) C(9) . . 1.438(13) yes
  C(23) C(24) . . 1.480(15) yes
  C(1) C(10A) . . 1.389(13) no
  C(10) C(11) . . 1.517(10) no
  C(11) C(16) . . 1.367(13) no
  C(13) C(14) . . 1.32(2)  no
  C(15) C(16) . . 1.385(13) no
  C(17) C(22) . . 1.387(14) no
  C(19) C(20) . . 1.361(17) no
  C(21) C(22) . . 1.381(17) no
  C(25) Cl . . 1.84(3)  no
  C(5) C(17) . . 1.496(13) no
  C(11) C(12) . . 1.367(13) no
  C(12) C(13) . . 1.404(14) no
  C(14) C(15) . . 1.380(18) no
  C(17) C(18) . . 1.381(12) no
  C(18) C(19) . . 1.390(14) no
  C(20) C(21) . . 1.374(16) no
  C(25) Cl' . . 1.577(15) no