#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005570.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_2005570
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2740
_journal_page_last 	2742
_publ_section_title 	
;
Aquatris(2,6-difluorobenzoato)praseodymium(III)
;
_chemical_formula_iupac 	'[Pr (C7 H3 F2 O2)3 (H2 O)]'
_chemical_formula_moiety 	'[Pr (C7 H3 F2 O2 )3 (H2 O)]'
_chemical_formula_sum 	'C21 H11 F6 O7 Pr'
_chemical_formula_weight 	630.21
_symmetry_cell_setting 	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
_symmetry_space_group_name_H-M 	'P 21/c'
_cell_length_a 	21.803(2)
_cell_length_b 	12.319(2)
_cell_length_c 	7.898(2)
_cell_angle_alpha 	90.00(2)
_cell_angle_beta 	92.11(2)
_cell_angle_gamma 	90.00(2)
_cell_volume 	2119.8(7)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.975
_exptl_crystal_density_meas 	1.98
_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
 Pr 1 0.247320(15) 0.19688(2) 0.24139(3) 0.02051(9)
 O1W 1 0.2210(2) 0.0354(3) 0.4217(5) 0.0427(11)
 O1A 1 0.1799(2) 0.2551(3) -0.0178(4) 0.0282(8)
 C7A 1 0.1344(3) 0.2011(5) 0.0318(6) 0.0264(11)
 O2A 1 0.1395(2) 0.1390(3) 0.1556(5) 0.0345(9)
 C1A 1 0.0722(3) 0.2175(5) -0.0546(7) 0.0278(12)
 C2A 1 0.0468(3) 0.3182(5) -0.0777(8) 0.0393(15)
 F2A 1 0.0779(2) 0.4055(3) -0.0179(5) 0.0543(10)
 C3A 1 -0.0103(3) 0.3343(7) -0.1523(9) 0.053(2)
 H3A 1 -0.0267(3) 0.4036(7) -0.1644(9) 0.081(9)
 C4A 1 -0.0425(3) 0.2445(8) -0.2085(10) 0.061(2)
 H4A 1 -0.0809(3) 0.2538(8) -0.2614(10) 0.081(9)
 C6A 1 0.0378(3) 0.1301(5) -0.1113(8) 0.0382(14)
 F6A 1 0.0619(2) 0.0299(3) -0.0927(5) 0.0555(11)
 C5A 1 -0.0193(3) 0.1411(7) -0.1885(9) 0.054(2)
 H5A 1 -0.0416(3) 0.0808(7) -0.2261(9) 0.081(9)
 O1B 1 0.2474(2) 0.3995(3) 0.2618(5) 0.0405(10)
 O2B 1 0.2578(2) 0.4444(3) 0.5343(4) 0.0337(9)
 C7B 1 0.2563(2) 0.4663(4) 0.3818(6) 0.0248(11)
 C1B 1 0.2638(3) 0.5840(4) 0.3365(6) 0.0264(11)
 C2B 1 0.2178(3) 0.6436(5) 0.2512(7) 0.0362(14)
 F2B 1 0.1661(2) 0.5908(4) 0.2015(5) 0.0590(11)
 C3B 1 0.2222(4) 0.7515(6) 0.2189(10) 0.058(2)
 H3B 1 0.1906(4) 0.7884(6) 0.1612(10) 0.081(9)
 C4B 1 0.2750(5) 0.8052(6) 0.2742(10) 0.063(2)
 H4B 1 0.2787(5) 0.8793(6) 0.2543(10) 0.081(9)
 C5B 1 0.3214(4) 0.7513(6) 0.3572(10) 0.059(2)
 H5B 1 0.3569(4) 0.7877(6) 0.3935(10) 0.081(9)
 C6B 1 0.3149(3) 0.6415(5) 0.3866(7) 0.0383(14)
 F6B 1 0.3601(2) 0.5875(4) 0.4671(5) 0.0625(12)
 O1C 1 0.3123(2) 0.2287(3) 0.5214(5) 0.0297(9)
 O2C 1 0.3470(2) 0.1136(4) 0.3384(5) 0.0548(14)
 C7C 1 0.3537(3) 0.1639(5) 0.4723(7) 0.0316(13)
 C1C 1 0.4109(3) 0.1484(5) 0.5767(7) 0.0308(12)
 C2C 1 0.4302(3) 0.0478(6) 0.6316(9) 0.048(2)
 F2C 1 0.3934(2) -0.0377(4) 0.5988(6) 0.0695(13)
 C3C 1 0.4851(4) 0.0325(8) 0.7167(11) 0.071(3)
 H3C 1 0.4962(4) -0.0364(8) 0.7549(11) 0.081(9)
 C4C 1 0.5237(4) 0.1180(10) 0.7459(11) 0.079(3)
 H4C 1 0.5615(4) 0.1070(10) 0.8015(11) 0.081(9)
 C5C 1 0.5070(4) 0.2196(8) 0.6940(11) 0.068(2)
 H5C 1 0.5335(4) 0.2781(8) 0.7123(11) 0.081(9)
 C6C 1 0.4509(3) 0.2344(6) 0.6148(9) 0.047(2)
 F6C 1 0.4343(2) 0.3331(3) 0.5574(7) 0.0680(13)
 H1W 1 0.2053 0.0280 0.5348 0.081(9)
 H2W 1 0.2004 0.0000 0.3571 0.081(9)