#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200557.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_2200557
loop_
_publ_author_name
'Shan, Ning'
'Bond, Andrew D.'
'Jones, William'
_publ_section_title
;
NTA--1,10-phenanthroline--water (1/1/1)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o811
_journal_page_last               o813
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H8 N O6, C12 H9 N2, H2 O'
_chemical_formula_moiety         'C6 H8 N O6, C12 H9 N2, H2 O'
_chemical_formula_sum            'C18 H19 N3 O7'
_chemical_formula_weight         389.36
_chemical_name_common
;
NTA--1,10-phenanthroline--water (1/1/1)
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7045(6)
_cell_length_b                   11.1044(3)
_cell_length_c                   14.2366(2)
_cell_measurement_temperature    180(2)
_cell_volume                     3589.33(14)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.441
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
O1 .68405(4) .35751(10) .17166(7) .0340(2) Uani d . 1 . . O
O2 .76622(4) .32979(9) .08694(6) .0283(2) Uani d . 1 . . O
O3 .71315(4) .30620(8) .39570(6) .0280(2) Uani d . 1 . . O
O4 .76944(5) .36248(9) .51723(6) .0299(2) Uani d . 1 . . O
H100 .7565(10) .283(2) .5426(14) .065(6) Uiso d . 1 . . H
O5 .62768(5) .56998(9) .35713(8) .0351(3) Uani d . 1 . . O
O6 .64027(4) .76469(9) .31835(8) .0336(2) Uani d . 1 . . O
N1 .73304(5) .50254(9) .29515(7) .0187(2) Uani d D 1 . . N
H1 .6992(7) .4529(15) .2951(12) .040(5) Uiso d D 1 . . H
N2 .47064(5) .82797(11) .13801(8) .0254(2) Uani d D 1 . . N
H2 .4298(7) .8316(17) .1537(13) .049(5) Uiso d D 1 . . H
N3 .42069(5) 1.05270(11) .16445(8) .0271(3) Uani d . 1 . . N
C1 .77282(5) .44984(11) .22214(8) .0209(3) Uani d . 1 . . C
H1A .8032 .3993 .2526 .025 Uiso calc R 1 . . H
H1B .7929 .5152 .1874 .025 Uiso calc R 1 . . H
C2 .73673(6) .37369(12) .15421(8) .0219(3) Uani d . 1 . . C
C3 .75899(6) .49919(12) .39187(8) .0230(3) Uani d . 1 . . C
H3A .7422 .5647 .4307 .028 Uiso calc R 1 . . H
H3B .8022 .5106 .3885 .028 Uiso calc R 1 . . H
C4 .74486(6) .37797(11) .43542(8) .0212(3) Uani d . 1 . . C
C5 .71133(6) .62433(11) .26760(9) .0223(3) Uani d . 1 . . C
H5A .7039 .6261 .1991 .027 Uiso calc R 1 . . H
H5B .7419 .6852 .2820 .027 Uiso calc R 1 . . H
C6 .65459(6) .65571(12) .32009(9) .0250(3) Uani d . 1 . . C
C7 .49264(7) .71759(13) .12856(10) .0307(3) Uani d . 1 . . C
H7 .4679 .6498 .1384 .037 Uiso calc R 1 . . H
C8 .55140(7) .70006(14) .10448(11) .0351(3) Uani d . 1 . . C
H8 .5672 .6211 .0992 .042 Uiso calc R 1 . . H
C9 .58612(6) .79899(14) .08853(10) .0324(3) Uani d . 1 . . C
H9 .6263 .7884 .0716 .039 Uiso calc R 1 . . H
C10 .56293(6) .91605(13) .09691(9) .0261(3) Uani d . 1 . . C
C11 .59705(6) 1.02138(14) .07812(9) .0295(3) Uani d . 1 . . C
H11 .6369 1.0134 .0585 .035 Uiso calc R 1 . . H
C12 .57330(6) 1.13219(14) .08793(10) .0303(3) Uani d . 1 . . C
H12 .5967 1.2011 .0751 .036 Uiso calc R 1 . . H
C13 .51324(6) 1.14768(13) .11745(9) .0270(3) Uani d . 1 . . C
C14 .48717(7) 1.26186(14) .12946(10) .0331(3) Uani d . 1 . . C
H14 .5091 1.3330 .1172 .040 Uiso calc R 1 . . H
C15 .42995(7) 1.26917(14) .15894(11) .0345(3) Uani d . 1 . . C
H15 .4116 1.3453 .1678 .041 Uiso calc R 1 . . H
C16 .39880(6) 1.16227(13) .17589(10) .0312(3) Uani d . 1 . . C
H16 .3592 1.1689 .1970 .037 Uiso calc R 1 . . H
C17 .47769(6) 1.04597(13) .13567(9) .0241(3) Uani d . 1 . . C
C18 .50349(6) .92899(12) .12381(8) .0231(3) Uani d . 1 . . C
O100 .59649(6) .44024(12) .04777(9) .0489(3) Uani d D 1 . . O
H101 .6313(9) .425(2) .0823(16) .096(9) Uiso d D 1 . . H
H102 .6095(11) .444(3) -.0154(14) .103(9) Uiso d D 1 . . H
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
O1 .0269(5) .0451(6) .0298(5) -.0066(4) -.0002(4) -.0102(4)
O2 .0347(5) .0264(5) .0239(5) -.0019(4) .0046(4) -.0074(4)
O3 .0353(5) .0234(5) .0254(5) -.0092(4) -.0059(4) .0028(4)
O4 .0419(6) .0261(5) .0216(5) -.0089(4) -.0097(4) .0061(4)
O5 .0344(5) .0252(5) .0457(6) -.0014(4) .0144(5) .0040(4)
O6 .0285(5) .0215(5) .0508(6) .0038(4) .0115(4) .0016(4)
N1 .0239(5) .0155(5) .0166(5) -.0010(4) -.0001(4) -.0002(4)
N2 .0219(5) .0293(6) .0250(5) -.0008(5) -.0006(4) -.0001(5)
N3 .0223(5) .0310(6) .0279(6) .0004(5) -.0010(4) -.0006(5)
C1 .0223(6) .0197(6) .0208(6) .0016(5) .0008(5) -.0022(5)
C2 .0274(6) .0196(6) .0185(6) .0009(5) -.0019(5) .0000(5)
C3 .0326(7) .0203(6) .0160(6) -.0047(5) -.0037(5) -.0002(5)
C4 .0247(6) .0204(6) .0186(6) -.0015(5) .0003(5) .0010(5)
C5 .0274(6) .0164(6) .0232(6) .0024(5) .0022(5) .0030(5)
C6 .0263(6) .0224(7) .0264(6) -.0004(5) .0029(5) -.0002(5)
C7 .0310(7) .0279(7) .0334(7) -.0010(6) -.0023(6) -.0006(6)
C8 .0314(8) .0347(8) .0390(8) .0054(6) -.0010(6) -.0049(6)
C9 .0230(7) .0426(9) .0317(7) .0037(6) -.0010(5) -.0046(6)
C10 .0218(6) .0356(8) .0209(6) -.0001(5) -.0024(5) -.0015(5)
C11 .0207(6) .0435(9) .0244(6) -.0047(6) -.0009(5) .0006(6)
C12 .0267(7) .0369(8) .0273(7) -.0090(6) -.0018(5) .0044(6)
C13 .0271(7) .0317(8) .0221(6) -.0036(6) -.0044(5) .0024(5)
C14 .0348(8) .0297(8) .0348(8) -.0053(6) -.0052(6) .0034(6)
C15 .0350(8) .0291(8) .0395(8) .0043(6) -.0063(6) .0003(6)
C16 .0248(7) .0348(8) .0340(7) .0029(6) -.0033(6) -.0018(6)
C17 .0222(6) .0308(7) .0194(6) -.0015(5) -.0034(5) .0007(5)
C18 .0216(6) .0290(7) .0187(6) -.0024(5) -.0027(5) .0001(5)
O100 .0501(7) .0527(8) .0438(7) .0170(6) .0038(6) .0029(6)
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
O1 C2 . 1.2348(16) no
O2 C2 . 1.2661(15) no
O3 C4 . 1.2137(15) no
O4 C4 . 1.3029(15) no
O4 H100 . 1.00(2) no
O5 C6 . 1.2480(16) no
O6 C6 . 1.2532(16) no
N1 C5 . 1.4920(16) no
N1 C1 . 1.4962(15) no
N1 C3 . 1.4981(15) no
N1 H1 . .946(15) no
N2 C7 . 1.3303(18) no
N2 C18 . 1.3621(17) no
N2 H2 . .954(15) no
N3 C16 . 1.3243(18) no
N3 C17 . 1.3593(17) no
C1 C2 . 1.5237(17) no
C1 H1A . .9900 no
C1 H1B . .9900 no
C3 C4 . 1.5164(18) no
C3 H3A . .9900 no
C3 H3B . .9900 no
C5 C6 . 1.5295(18) no
C5 H5A . .9900 no
C5 H5B . .9900 no
C7 C8 . 1.391(2) no
C7 H7 . .9500 no
C8 C9 . 1.371(2) no
C8 H8 . .9500 no
C9 C10 . 1.408(2) no
C9 H9 . .9500 no
C10 C18 . 1.4103(18) no
C10 C11 . 1.428(2) no
C11 C12 . 1.351(2) no
C11 H11 . .9500 no
C12 C13 . 1.437(2) no
C12 H12 . .9500 no
C13 C14 . 1.410(2) no
C13 C17 . 1.4122(19) no
C14 C15 . 1.368(2) no
C14 H14 . .9500 no
C15 C16 . 1.403(2) no
C15 H15 . .9500 no
C16 H16 . .9500 no
C17 C18 . 1.4350(19) no
O100 H101 . .95(2) no
O100 H102 . .95(2) no