#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000109.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_2000109
_chemical_formula_sum            'C2 H20 N2 O17 P4 Sr'
_[local]_cod_chemical_formula_sum_orig 'C2 H20 N2 O17 P4 Sr1'
_journal_volume 44
_journal_year 1988
_journal_page_first 2063
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
"M.Bagieu-Beucher"
"A.Durif"
"J.C.Guitel"
_cell_volume   3586.722
_exptl_crystal_density_diffrn 2.058
_diffrn_ambient_temperature ?
_refine_ls_R_factor_gt 0.034
_refine_ls_wR_factor_gt 0.034
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 17.863(15)
_cell_length_b 15.317(13)
_cell_length_c 13.109(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Sr 1.58
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr1 Sr 0.47692(2) 0.27159(3) 0.20082(3)
P1 P 0.65903(6) 0.18708(7) 0.11118(8)
P2 P 0.82270(6) 0.17043(7) 0.14503(9)
P3 P 0.79259(6) 0.17604(7) 0.36363(8)
P4 P 0.63414(6) 0.14837(8) 0.32704(8)
O1 O 0.6134(2) 0.2676(2) 0.1240(2)
O2 O 0.6497(2) 0.1300(2) 0.0210(2)
O3 O 0.7446(2) 0.2190(2) 0.1207(2)
O4 O 0.3805(2) 0.2397(2) 0.3465(2)
O5 O 0.8339(2) 0.0959(2) 0.0745(3)
O6 O 0.8067(2) 0.1282(2) 0.2563(2)
O7 O 0.3383(2) 0.2565(2) 0.1299(2)
O8 O 0.7990(2) 0.1075(2) 0.4419(3)
O9 O 0.7065(2) 0.2073(2) 0.3545(2)
O10 O 0.5683(2) 0.2063(2) 0.3357(3)
O11 O 0.6374(2) 0.0645(2) 0.3827(3)
O12 O 0.6495(2) 0.1247(2) 0.2092(2)
O13 O 0.4742(2) 0.1039(3) 0.1668(3)
O14 O 0.4791(2) 0.2468(4) 0.0094(3)
O15 O 0.5191(3) 0.3928(3) 0.3316(3)
O16 O 0.4194(2) 0.4628(3) 0.4644(4)
O17 O 0.4488(3) 0.4153(3) 0.1056(4)
N1 N 0.2578(2) 0.4177(3) 0.1218(3)
N2 N 0.2009(2) 0.4214(3) 0.3978(3)
C1 C 0.2075(3) 0.4176(3) 0.2109(4)
C2 C 0.2520(3) 0.4226(3) 0.3084(4)
H1 H 0.454(4) 0.080(4) 0.124(5)
H2 H 0.522(4) 0.052(5) 0.187(6)
H3 H 0.443(3) 0.243(4) -0.028(4)
H4 H 0.514(3) 0.260(4) -0.017(4)
H5 H 0.542(3) 0.377(4) 0.371(4)
H6 H 0.484(4) 0.414(4) 0.381(5)
H7 H 0.376(3) 0.432(4) 0.495(4)
H8 H 0.409(3) 0.503(4) 0.465(4)
H9 H 0.432(4) 0.475(4) 0.126(5)
H10 H 0.499(4) 0.421(4) 0.156(5)
H11 H 0.228(4) 0.414(5) 0.075(6)
H12 H 0.290(3) 0.373(4) 0.120(4)
H13 H 0.292(4) 0.481(5) 0.103(6)
H14 H 0.177(3) 0.473(4) 0.402(4)
H15 H 0.170(3) 0.374(4) 0.395(5)
H16 H 0.230(3) 0.411(4) 0.449(4)
H17 H 0.174(3) 0.462(4) 0.207(4)
H18 H 0.178(3) 0.374(4) 0.209(5)
H19 H 0.275(3) 0.470(4) 0.303(4)
H20 H 0.284(3) 0.377(4) 0.318(4)
O4G* O 0.8805(2) 0.2397(2) 0.1535(2)
P2G* P 0.32270(6) 0.17043(7) 0.35497(9)
O7G* O 0.8383(2) 0.2565(2) 0.3701(2)
P3G* P 0.29259(6) 0.17604(7) 0.13637(8)
Sr1G* Sr 0.97692(2) 0.27159(3) 0.29918(3)
O3G* O 0.2446(2) 0.2190(2) 0.3793(2)
O5G* O 0.3339(2) 0.0959(2) 0.4255(3)
O6G* O 0.3067(2) 0.1282(2) 0.2437(2)
O8G* O 0.2990(2) 0.1075(2) 0.0581(3)
O9G* O 0.2065(2) 0.2073(2) 0.1455(2)
O1G* O 1.1134(2) 0.2676(2) 0.3760(2)
O10G* O 1.0683(2) 0.2063(2) 0.1643(3)
O13G* O 0.9742(2) 0.1039(3) 0.3332(3)
O14G* O 0.9791(2) 0.2468(4) 0.4906(3)
O15G* O 1.0191(3) 0.3928(3) 0.1684(3)
O17G* O 0.9488(3) 0.4153(3) 0.3944(4)
P1G* P 0.15903(6) 0.18708(7) 0.38882(8)
P4G* P 0.13414(6) 0.14837(8) 0.17296(8)
H1G* H 0.954(4) 0.080(4) 0.376(5)
H2G* H 1.022(4) 0.052(5) 0.313(6)
H3G* H 0.943(3) 0.243(4) 0.528(4)
H4G* H 1.014(3) 0.260(4) 0.517(4)
H5G* H 1.042(3) 0.377(4) 0.129(4)
H6G* H 0.984(4) 0.414(4) 0.119(5)
H9G* H 0.932(4) 0.475(4) 0.374(5)
H10G* H 0.999(4) 0.421(4) 0.344(5)
O1G** O 0.1134(2) 0.2676(2) 0.3760(2)
O2G* O 0.1497(2) 0.1300(2) 0.4790(2)
O12G* O 0.1495(2) 0.1247(2) 0.2908(2)
O10G** O 0.0683(2) 0.2063(2) 0.1643(3)
O11G* O 0.1374(2) 0.0645(2) 0.1173(3)
Sr1G** Sr -0.02308(2) 0.27159(3) 0.29918(3)