#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101108.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_8101108
loop_
_publ_author_name
'Ranjbar, M.'
'Aghabozorg, Hossein'
'Moghimill, A.'
'Yanovsky, A.'
_publ_section_title
;Crystal structure of 2,6-diaminopyridinum
 bis(2,6-pyridinedicarboxylato)
chromium(III) 2,6-pyridinedicarboxylic acid
 hemihydrate, C₂₆H₁₈CrN₆O₁₂ · 0.5H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              626
_journal_page_last               628
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C26 H20 Cr N6 O12.50'
_chemical_formula_sum            'C26 H20 Cr N6 O12.5'
_chemical_formula_weight         668.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.893(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.233(4)
_cell_length_b                   25.208(6)
_cell_length_c                   14.685(3)
_cell_measurement_temperature    110(2)
_cell_volume                     5474(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.622
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H20 Cr N6 O12.50'
_cod_database_code               8101108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.07538(2) 0.117979(13) 0.16532(2) 0.01885(8) Uani 1 4 d . . .
Cr2 Cr 0.41199(2) 0.902546(13) 0.34322(2) 0.01959(8) Uani 1 4 d . . .
O1 O -0.05577(10) 0.11016(6) 0.10719(10) 0.0224(3) Uani 1 4 d . . .
O2 O -0.18194(10) 0.15459(6) 0.04004(11) 0.0316(4) Uani 1 4 d . . .
O3 O 0.19089(9) 0.15454(6) 0.22416(10) 0.0243(3) Uani 1 4 d . . .
O4 O 0.25120(10) 0.23342(7) 0.27526(12) 0.0351(4) Uani 1 4 d . . .
O5 O 0.06771(10) 0.08744(6) 0.28952(10) 0.0228(3) Uani 1 4 d . . .
O6 O 0.09448(10) 0.01528(6) 0.38104(9) 0.0249(3) Uani 1 4 d . . .
O7 O 0.09871(10) 0.11902(6) 0.03786(10) 0.0237(3) Uani 1 4 d . . .
O8 O 0.11378(12) 0.06668(6) -0.08023(10) 0.0342(4) Uani 1 4 d . . .
O9 O 0.41750(10) 0.93198(6) 0.21678(9) 0.0239(3) Uani 1 4 d . . .
O10 O 0.39412(11) 1.00393(6) 0.12546(10) 0.0302(3) Uani 1 4 d . . .
O11 O 0.39764(10) 0.90462(6) 0.47369(9) 0.0236(3) Uani 1 4 d . . .
O12 O 0.35504(11) 0.95572(6) 0.58025(10) 0.0297(3) Uani 1 4 d . . .
O13 O 0.54548(10) 0.89964(6) 0.38608(10) 0.0233(3) Uani 1 4 d . . .
O14 O 0.66525(10) 0.84625(6) 0.42862(11) 0.0301(3) Uani 1 4 d . . .
O15 O 0.28791(10) 0.87538(6) 0.29415(10) 0.0261(3) Uani 1 4 d . . .
O16 O 0.20146(10) 0.80222(7) 0.27558(11) 0.0335(4) Uani 1 4 d . . .
O17 O 0.43384(15) 0.91092(7) -0.13980(12) 0.0464(5) Uani 1 4 d . . .
O18 O 0.42884(12) 0.93846(7) -0.00032(11) 0.0321(4) Uani 1 4 d . . .
O19 O 0.27143(12) 1.15994(6) -0.04854(12) 0.0365(4) Uani 1 4 d . . .
O20 O 0.32146(13) 1.09872(7) 0.05894(11) 0.0349(4) Uani 1 4 d . . .
O21 O 0.20457(11) -0.15286(6) 0.53273(11) 0.0336(4) Uani 1 4 d . . .
O22 O 0.15810(12) -0.08533(7) 0.43849(11) 0.0304(4) Uani 1 4 d . . .
O23 O 0.06487(13) 0.08958(7) 0.68090(12) 0.0421(4) Uani 1 4 d . . .
O24 O 0.06313(12) 0.07217(7) 0.53318(12) 0.0321(4) Uani 1 4 d . . .
O25 O 0.41372(14) 0.86823(7) 0.68663(13) 0.0358(4) Uani 1 4 d . . .
N1 N 0.03514(11) 0.19250(6) 0.16079(11) 0.0190(3) Uani 1 4 d . . .
N2 N 0.10998(11) 0.04326(6) 0.15231(11) 0.0194(3) Uani 1 4 d . . .
N3 N 0.37890(11) 0.97801(7) 0.35380(11) 0.0202(3) Uani 1 4 d . . .
N4 N 0.43343(11) 0.82498(7) 0.34968(11) 0.0208(3) Uani 1 4 d . . .
N5 N 0.35610(12) 1.03202(7) -0.06877(11) 0.0228(3) Uani 1 4 d . . .
N6 N 0.13108(11) -0.02573(7) 0.58036(11) 0.0211(3) Uani 1 4 d . . .
N7 N 0.42593(12) 0.76704(8) 0.62836(13) 0.0245(4) Uani 1 4 d . . .
N8 N 0.56904(15) 0.80249(9) 0.67679(18) 0.0390(5) Uani 1 4 d . . .
N9 N 0.27732(13) 0.74017(8) 0.58065(15) 0.0310(4) Uani 1 4 d . . .
N10 N 0.08707(12) 0.21657(7) -0.06090(12) 0.0230(4) Uani 1 4 d . . .
N11 N -0.03530(15) 0.16929(9) -0.14528(15) 0.0337(5) Uani 1 4 d . . .
N12 N 0.21604(13) 0.25425(9) 0.03062(14) 0.0293(4) Uani 1 4 d . . .
C1 C -0.05002(13) 0.20338(8) 0.11627(13) 0.0200(4) Uani 1 4 d . . .
C2 C -0.07845(14) 0.25557(8) 0.10446(14) 0.0238(4) Uani 1 4 d . . .
C3 C -0.01626(15) 0.29546(9) 0.13840(15) 0.0258(4) Uani 1 4 d . . .
C4 C 0.07227(15) 0.28296(9) 0.18349(15) 0.0247(4) Uani 1 4 d . . .
C5 C 0.09651(13) 0.23008(8) 0.19351(13) 0.0208(4) Uani 1 4 d . . .
C6 C -0.10254(14) 0.15313(8) 0.08407(14) 0.0227(4) Uani 1 4 d . . .
C7 C 0.18786(14) 0.20564(9) 0.23555(14) 0.0246(4) Uani 1 4 d . . .
C8 C 0.11431(13) 0.01007(8) 0.22467(13) 0.0196(4) Uani 1 4 d . . .
C9 C 0.13860(14) -0.04227(8) 0.21713(14) 0.0231(4) Uani 1 4 d . . .
C10 C 0.15631(15) -0.05887(8) 0.13270(15) 0.0256(4) Uani 1 4 d . . .
C11 C 0.14820(15) -0.02390(8) 0.05757(15) 0.0249(4) Uani 1 4 d . . .
C12 C 0.12496(13) 0.02799(8) 0.07068(13) 0.0213(4) Uani 1 4 d . . .
C13 C 0.09065(13) 0.03873(8) 0.30639(13) 0.0195(4) Uani 1 4 d . . .
C14 C 0.11190(14) 0.07351(8) 0.00130(14) 0.0235(4) Uani 1 4 d . . .
C15 C 0.37077(13) 1.00993(8) 0.27954(13) 0.0207(4) Uani 1 4 d . . .
C16 C 0.33959(14) 1.06149(8) 0.28278(14) 0.0233(4) Uani 1 4 d . . .
C17 C 0.31752(15) 1.07824(9) 0.36505(15) 0.0243(4) Uani 1 4 d . . .
C18 C 0.32541(14) 1.04417(8) 0.44119(14) 0.0232(4) Uani 1 4 d . . .
C19 C 0.35714(13) 0.99348(8) 0.43274(13) 0.0207(4) Uani 1 4 d . . .
C20 C 0.39592(14) 0.98040(8) 0.20013(13) 0.0221(4) Uani 1 4 d . . .
C21 C 0.37070(14) 0.94875(8) 0.50338(14) 0.0232(4) Uani 1 4 d . . .
C22 C 0.51750(13) 0.80781(8) 0.38553(13) 0.0209(4) Uani 1 4 d . . .
C23 C 0.53247(15) 0.75424(9) 0.40531(16) 0.0270(4) Uani 1 4 d . . .
C24 C 0.45844(16) 0.72030(9) 0.38718(16) 0.0291(5) Uani 1 4 d . . .
C25 C 0.37160(15) 0.73966(9) 0.35212(15) 0.0274(4) Uani 1 4 d . . .
C26 C 0.36086(14) 0.79338(8) 0.33368(14) 0.0233(4) Uani 1 4 d . . .
C27 C 0.58391(14) 0.85360(8) 0.40241(14) 0.0226(4) Uani 1 4 d . . .
C28 C 0.27490(14) 0.82474(9) 0.29796(14) 0.0256(4) Uani 1 4 d . . .
C29 C 0.37846(14) 0.99835(8) -0.12978(14) 0.0238(4) Uani 1 4 d . . .
C30 C 0.36713(15) 1.01029(9) -0.22434(15) 0.0267(4) Uani 1 4 d . . .
C31 C 0.32920(15) 1.05866(9) -0.25705(14) 0.0267(4) Uani 1 4 d . . .
C32 C 0.30420(14) 1.09358(9) -0.19516(15) 0.0248(4) Uani 1 4 d . . .
C33 C 0.32088(14) 1.07858(8) -0.10115(14) 0.0233(4) Uani 1 4 d . . .
C34 C 0.41607(16) 0.94608(9) -0.09090(15) 0.0302(5) Uani 1 4 d . . .
C35 C 0.30175(15) 1.11589(9) -0.02870(15) 0.0274(4) Uani 1 4 d . . .
C36 C 0.16493(13) -0.07407(8) 0.60267(14) 0.0219(4) Uani 1 4 d . . .
C37 C 0.18724(14) -0.09380(8) 0.69392(15) 0.0242(4) Uani 1 4 d . . .
C38 C 0.17289(14) -0.06137(9) 0.76517(15) 0.0250(4) Uani 1 4 d . . .
C39 C 0.13634(14) -0.01137(9) 0.74325(15) 0.0253(4) Uani 1 4 d . . .
C40 C 0.11741(14) 0.00464(8) 0.64998(15) 0.0242(4) Uani 1 4 d . . .
C41 C 0.17821(14) -0.10756(8) 0.52224(15) 0.0250(4) Uani 1 4 d . . .
C42 C 0.07953(15) 0.05913(9) 0.62328(15) 0.0283(5) Uani 1 4 d . . .
C43 C 0.51762(14) 0.75993(9) 0.65023(15) 0.0256(4) Uani 1 4 d . . .
C44 C 0.55093(15) 0.70885(9) 0.64437(16) 0.0282(5) Uani 1 4 d . . .
C45 C 0.48972(15) 0.66827(9) 0.61616(15) 0.0268(4) Uani 1 4 d . . .
C46 C 0.39763(15) 0.67629(9) 0.59277(15) 0.0264(4) Uani 1 4 d . . .
C47 C 0.36535(14) 0.72765(8) 0.59911(14) 0.0236(4) Uani 1 4 d . . .
C48 C 0.00235(14) 0.21675(9) -0.11716(14) 0.0244(4) Uani 1 4 d . . .
C49 C -0.04026(15) 0.26521(9) -0.14062(15) 0.0257(4) Uani 1 4 d . . .
C50 C 0.00687(15) 0.31115(9) -0.10864(15) 0.0269(4) Uani 1 4 d . . .
C51 C 0.09380(15) 0.31007(9) -0.05343(16) 0.0268(4) Uani 1 4 d . . .
C52 C 0.13439(14) 0.26110(8) -0.02779(14) 0.0226(4) Uani 1 4 d . . .
H2 H -0.1373(15) 0.2623(9) 0.0747(16) 0.021(6) Uiso 1 4 d . . .
H3 H -0.0335(18) 0.3298(11) 0.1292(19) 0.042(8) Uiso 1 4 d . . .
H4 H 0.1126(16) 0.3089(10) 0.2066(16) 0.027(6) Uiso 1 4 d . . .
H9 H 0.1469(14) -0.0678(9) 0.2684(15) 0.017(5) Uiso 1 4 d . . .
H10 H 0.1723(16) -0.0955(10) 0.1208(17) 0.028(6) Uiso 1 4 d . . .
H11 H 0.1567(16) -0.0333(10) 0.0009(17) 0.031(7) Uiso 1 4 d . . .
H16 H 0.3333(15) 1.0848(9) 0.2284(16) 0.022(6) Uiso 1 4 d . . .
H17 H 0.2967(16) 1.1099(10) 0.3700(17) 0.027(6) Uiso 1 4 d . . .
H18 H 0.3089(16) 1.0546(9) 0.4926(17) 0.026(6) Uiso 1 4 d . . .
H23 H 0.5912(18) 0.7401(11) 0.4289(19) 0.039(7) Uiso 1 4 d . . .
H24 H 0.4656(15) 0.6846(9) 0.4007(16) 0.022(6) Uiso 1 4 d . . .
H25 H 0.3224(17) 0.7180(11) 0.3454(18) 0.036(7) Uiso 1 4 d . . .
H18O H 0.4137(17) 0.9614(11) 0.0256(18) 0.031(7) Uiso 1 4 d . . .
H20O H 0.346(2) 1.0671(12) 0.064(2) 0.049(9) Uiso 1 4 d . . .
H30 H 0.3848(15) 0.9861(9) -0.2591(16) 0.018(6) Uiso 1 4 d . . .
H31 H 0.3172(17) 1.0657(10) -0.3208(18) 0.033(7) Uiso 1 4 d . . .
H32 H 0.2792(16) 1.1285(9) -0.2123(16) 0.024(6) Uiso 1 4 d . . .
H22O H 0.1397(17) -0.0570(10) 0.4420(17) 0.025(7) Uiso 1 4 d . . .
H24O H 0.075(2) 0.0523(11) 0.505(2) 0.040(9) Uiso 1 4 d . . .
H37 H 0.2105(15) -0.1279(9) 0.7027(15) 0.021(6) Uiso 1 4 d . . .
H38 H 0.1920(16) -0.0728(10) 0.8321(18) 0.030(6) Uiso 1 4 d . . .
H39 H 0.1243(19) 0.0109(11) 0.7884(19) 0.047(8) Uiso 1 4 d . . .
H7N H 0.4102(19) 0.7950(11) 0.633(2) 0.041(8) Uiso 1 4 d . . .
H8A H 0.543(2) 0.8282(12) 0.680(2) 0.047(9) Uiso 1 4 d . . .
H8B H 0.6229(19) 0.7980(10) 0.6915(17) 0.030(7) Uiso 1 4 d . . .
H9A H 0.2372(17) 0.7149(10) 0.5515(17) 0.031(7) Uiso 1 4 d . . .
H9B H 0.2642(18) 0.7708(12) 0.5730(19) 0.038(8) Uiso 1 4 d . . .
H44 H 0.6117(19) 0.7020(11) 0.6584(18) 0.040(7) Uiso 1 4 d . . .
H45 H 0.5110(16) 0.6356(10) 0.6132(16) 0.028(6) Uiso 1 4 d . . .
H46 H 0.3552(15) 0.6479(9) 0.5732(16) 0.022(6) Uiso 1 4 d . . .
H10N H 0.1118(17) 0.1894(10) -0.0466(18) 0.030(7) Uiso 1 4 d . . .
H11A H -0.087(2) 0.1713(12) -0.183(2) 0.048(9) Uiso 1 4 d . . .
H11B H -0.0046(18) 0.1427(11) -0.1362(18) 0.034(8) Uiso 1 4 d . . .
H12A H 0.2396(17) 0.2286(11) 0.0230(17) 0.027(7) Uiso 1 4 d . . .
H12B H 0.2500(19) 0.2814(12) 0.047(2) 0.045(8) Uiso 1 4 d . . .
H49 H -0.0967(19) 0.2639(11) -0.1773(19) 0.042(8) Uiso 1 4 d . . .
H50 H -0.0215(15) 0.3433(9) -0.1240(16) 0.023(6) Uiso 1 4 d . . .
H51 H 0.1247(18) 0.3392(11) -0.0345(18) 0.035(7) Uiso 1 4 d . . .
H25A H 0.417(2) 0.8757(12) 0.736(2) 0.042(9) Uiso 1 4 d . . .
H25B H 0.391(2) 0.8913(13) 0.651(2) 0.059(10) Uiso 1 4 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 1.9723(17) . ?
Cr1 N2 1.9775(17) . ?
Cr1 O1 1.9849(15) . ?
Cr1 O7 1.9874(15) . ?
Cr1 O3 1.9904(15) . ?
Cr1 O5 2.0088(14) . ?
Cr2 O15 1.9766(15) . ?
Cr2 O13 1.9804(15) . ?
Cr2 O11 1.9806(14) . ?
Cr2 N4 1.9810(18) . ?
Cr2 N3 1.9836(17) . ?
Cr2 O9 2.0198(14) . ?
O1 C6 1.296(2) . ?
O2 C6 1.228(2) . ?
O3 C7 1.301(3) . ?
O4 C7 1.221(3) . ?
O5 C13 1.284(2) . ?
O6 C13 1.235(2) . ?
O7 C14 1.302(2) . ?
O8 C14 1.217(2) . ?
O9 C20 1.272(2) . ?
O10 C20 1.241(2) . ?
O11 C21 1.297(2) . ?
O12 C21 1.221(2) . ?
O13 C27 1.296(2) . ?
O14 C27 1.220(2) . ?
O15 C28 1.295(3) . ?
O16 C28 1.227(3) . ?
O17 C34 1.212(3) . ?
O18 C34 1.312(3) . ?
O19 C35 1.211(3) . ?
O20 C35 1.322(3) . ?
O21 C41 1.208(3) . ?
O22 C41 1.319(3) . ?
O23 C42 1.202(3) . ?
O24 C42 1.328(3) . ?
N1 C1 1.333(2) . ?
N1 C5 1.336(2) . ?
N2 C12 1.330(2) . ?
N2 C8 1.342(2) . ?
N3 C15 1.337(2) . ?
N3 C19 1.338(2) . ?
N4 C22 1.334(3) . ?
N4 C26 1.337(3) . ?
N5 C33 1.330(3) . ?
N5 C29 1.336(3) . ?
N6 C40 1.333(3) . ?
N6 C36 1.333(3) . ?
N7 C47 1.353(3) . ?
N7 C43 1.368(3) . ?
N8 C43 1.330(3) . ?
N9 C47 1.340(3) . ?
N10 C48 1.355(3) . ?
N10 C52 1.359(3) . ?
N11 C48 1.348(3) . ?
N12 C52 1.342(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.512(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.382(3) . ?
C5 C7 1.511(3) . ?
C8 C9 1.382(3) . ?
C8 C13 1.516(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.380(3) . ?
C12 C14 1.516(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.508(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.382(3) . ?
C19 C21 1.512(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.515(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.383(3) . ?
C26 C28 1.512(3) . ?
C29 C30 1.390(3) . ?
C29 C34 1.494(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.395(3) . ?
C33 C35 1.500(3) . ?
C36 C37 1.393(3) . ?
C36 C41 1.504(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.390(3) . ?
C40 C42 1.505(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.379(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.396(3) . ?
C48 C49 1.388(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.377(3) . ?
C51 C52 1.392(3) . ?
