#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005497.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_2005497
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2486
_journal_page_last    	2488
_publ_section_title    	
;
(Tetraphenylporphyrinato)hafnium(IV) Diacetate Acetonitrile Solvate
;
_chemical_formula_iupac    	'[Hf (C2 H3 O2)2 (C44 H28 N4)] , C H3 C N'
_chemical_formula_moiety    	'C48 H34 Hf N4 O4,C2 H3 N'
_chemical_formula_sum    	'C50 H37 Hf N5 O4'
_chemical_formula_weight    	950.34
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_symmetry_space_group_name_H-M    	'C2/c'
_cell_length_a    	17.754(9)
_cell_length_b    	16.129(7)
_cell_length_c    	14.990(5)
_cell_angle_alpha    	90.00
_cell_angle_beta    	103.33(3)
_cell_angle_gamma    	90.00
_cell_volume    	4176.9(31)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.511
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Hf 1 0.5000 0.18841(4) 0.7500 0.0456(2)
    O1 1 0.4593(3) 0.2854(3) 0.8335(4) 0.057(2)
    O2 1 0.3958(3) 0.2707(4) 0.6921(5) 0.062(2)
    N1 1 0.5514(4) 0.1279(4) 0.8855(5) 0.042(2)
    C1 1 0.6299(5) 0.1178(5) 0.9229(6) 0.044(2)
    C2 1 0.6439(6) 0.1197(6) 1.0203(6) 0.055(3)
    H2A 1 0.6919 0.1150 1.0610 0.066
    C3 1 0.5760(5) 0.1294(5) 1.0427(6) 0.051(2)
    H3A 1 0.5684 0.1343 1.1018 0.061
    C4 1 0.5162(5) 0.1310(5) 0.9586(6) 0.046(2)
    C5 1 0.4370(5) 0.1302(5) 0.9519(6) 0.041(2)
    N2 1 0.3975(4) 0.1208(4) 0.7842(5) 0.043(2)
    C6 1 0.3815(5) 0.1177(5) 0.8691(6) 0.043(2)
    C7 1 0.3035(5) 0.0946(6) 0.8609(7) 0.058(3)
    H7A 1 0.2797 0.0864 0.9093 0.069
    C8 1 0.2696(5) 0.0865(5) 0.7719(6) 0.051(3)
    H8A 1 0.2181 0.0728 0.7475 0.062
    C9 1 0.3270(5) 0.1028(5) 0.7209(6) 0.042(2)
    C10 1 0.3143(5) 0.1048(5) 0.6264(6) 0.045(2)
    C11 1 0.2328(5) 0.0879(7) 0.5736(6) 0.053(3)
    C12 1 0.1796(6) 0.1517(7) 0.5496(7) 0.092(4)
    H12A 1 0.1944 0.2055 0.5680 0.111
    C13 1 0.1052(6) 0.1373(9) 0.4991(8) 0.097(4)
    H13A 1 0.0699 0.1806 0.4841 0.116
    C14 1 0.0849(6) 0.0585(10) 0.4718(7) 0.088(4)
    H14A 1 0.0350 0.0479 0.4379 0.105
    C15 1 0.1348(7) -0.0038(8) 0.4924(7) 0.085(4)
    H15A 1 0.1198 -0.0571 0.4719 0.102
    C16 1 0.2094(5) 0.0099(6) 0.5444(6) 0.060(3)
    H16A 1 0.2435 -0.0343 0.5595 0.072
    C17 1 0.4074(5) 0.1417(6) 1.0371(6) 0.051(3)
    C18 1 0.4223(5) 0.0857(6) 1.1096(6) 0.052(2)
    H18A 1 0.4517 0.0387 1.1056 0.062
    C19 1 0.3949(6) 0.0981(7) 1.1861(6) 0.069(3)
    H19A 1 0.4055 0.0595 1.2334 0.083
    C20 1 0.3511(6) 0.1685(11) 1.1945(8) 0.103(5)
    H20A 1 0.3342 0.1788 1.2478 0.124
    C21 1 0.3339(6) 0.2213(8) 1.1221(9) 0.104(5)
    H21A 1 0.3027 0.2671 1.1250 0.125
    C22 1 0.3615(6) 0.2087(7) 1.0444(7) 0.081(4)
    H22A 1 0.3489 0.2462 0.9961 0.097
    C23 1 0.4048(5) 0.3100(7) 0.7662(8) 0.058(2)
    C24 1 0.3548(6) 0.3824(7) 0.7758(7) 0.100(4)
    H24A 1 0.3702 0.4042 0.8368 0.149
    H24B 1 0.3017 0.3648 0.7642 0.149
    H24C 1 0.3602 0.4245 0.7324 0.149
    N3 1 0.5000 0.552(2) 0.7500 0.42(2)
    C25 1 0.5000 0.624(2) 0.7500 0.35(2)
    C26 1 0.5000 0.711(2) 0.7500 0.58(4)