#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005120.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_2005120
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1648
_journal_page_last     1651
_publ_section_title
;
Bis[2-(2-pyridylmethylaminomethyl)phenol]copper(II) Diacetate
Trihydrate [Cu(HBPA)~2~](CH~3~COO)~2~.3H~2~O
;
_chemical_formula_iupac     '[Cu1 (C13 H14 N2 O)2] (C H3 O2)2 , 3H2 O1'
_chemical_formula_moiety
                            '[Cu1 (C26 H28 N4 O2)] 2+, 2(C H3 C O2) -, 3(H2 O1)'
_chemical_formula_sum            'C30 H40 Cu N4 O9'
_[local]_cod_chemical_formula_sum_orig 'Cu1 C30 H40 N4 O9'
_chemical_formula_weight     664.21
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     11.3560(10)
_cell_length_b     11.8620(10)
_cell_length_c     12.9890(10)
_cell_angle_alpha     106.880(10)
_cell_angle_beta     102.950(10)
_cell_angle_gamma     94.380(10)
_cell_volume     1612.80(10)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.368
_cell_measurement_temperature     298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu  .22505(7)  .23005(6)  .24556(6) 2.640(10)
O1  .4365(4)  .2653(4)  .3682(4) 3.40(10)
O2  .0161(4)  .1874(4)  .1264(4) 3.50(10)
N1  .2379(5)  .4055(4)  .2683(4) 2.90(10)
N2  .2179(5)  .0567(4)  .2305(4) 2.80(10)
N31  .3175(5)  .2315(4)  .1263(4) 3.20(10)
N41  .1447(4)  .2336(4)  .3720(4) 2.90(10)
C1  .3362(6)  .4777(5)  .3717(5) 3.40(10)
C2  .1142(6)  -.0204(6)  .1374(5) 3.50(10)
C3  .2533(6)  .4257(6)  .1634(5) 3.60(10)
C4  .2176(6)  .0430(5)  .3416(5) 3.30(10)
C11  .5106(6)  .3548(5)  .3563(5) 3.10(10)
C12  .4643(6)  .4613(5)  .3574(5) 3.20(10)
C13  .5379(7)  .5557(6)  .3480(6) 4.5(2)
C14  .6569(7)  .5426(7)  .3365(7) 5.3(2)
C15  .7016(7)  .4349(7)  .3340(6) 4.9(2)
C16  .6285(6)  .3409(6)  .3446(6) 4.0(2)
C21  -.0550(6)  .1068(6)  .1520(5) 3.30(10)
C22  -.0090(6)  .0016(6)  .1590(5) 3.40(10)
C23  -.0786(7)  -.0834(7)  .1852(6) 4.8(2)
C24 -0.1932(8)  -.0635(8)  .2050(8) 6.2(2)
C25 -0.2388(8)  .0435(9)  .1975(7) 6.0(2)
C26 -0.1696(7)  .1286(7)  .1710(6) 4.6(2)
C32  .3308(6)  .3393(5)  .1122(5) 3.20(10)
C33  .4099(6)  .3699(6)  .0537(6) 4.2(2)
C34  .4784(7)  .2834(7)  .0079(6) 5.0(2)
C35  .4652(7)  .1722(7)  .0233(6) 4.9(2)
C36  .3833(6)  .1480(6)  .0829(5) 4.1(2)
C42  .1528(5)  .1352(5)  .4033(5) 2.90(10)
C43  .1058(6)  .1188(6)  .4894(5) 3.9(2)
C44  .0444(6)  .2079(7)  .5421(6) 4.4(2)
C45  .0322(7)  .3082(7)  .5066(6) 4.4(2)
C46  .0831(6)  .3187(6)  .4208(5) 3.7(2)
O1a  .5216(4)  .0669(4)  .3501(5) 5.00(10)
O2a  .4114(4)  -.0727(4)  .1978(4) 4.10(10)
C1a  .4879(6)  -.0397(5)  .2896(6) 3.70(10)
C2a  .5450(8) -0.1336(6)  .3352(7) 6.2(2)
O1b  .0933(5) -0.3572(4)  -.0892(4) 5.30(10)
O2b  -.0108(4) -0.4929(4) -0.2487(4) 4.20(10)
C1b  .0693(6) -0.4609(6) -0.1593(6) 3.9(2)
C2b  .1477(8) -0.5529(6) -0.1281(7) 6.3(2)
Ow1  .2450(7)  .8757(7)  .5039(6) 8.9(2)
Ow2  .2716(5) -0.2989(4)  .1144(4) 5.00(10)
Ow3  .1569(6)  .7123(6)  .2886(5) 7.4(2)
H1  .3256  .4529  .4323 4.43
H1'  .3283  .5597  .3866 4.43
H2  .1219 -0.1016  .1288 4.56
H2'  .1183 -0.0041  .0707 4.56
H3  .2922  .5050  .1799 4.62
H3'  .1754  .4136  .1126 4.62
H4  .2995  .0523  .3842 4.28
H4'  .1769 -0.0342  .3308 4.28
H13  .5078  .6285  .3494 5.82
H14  .7071  .6069  .3304 6.93
H15  .7815  .4261  .3251 6.36
H16  .6586  .2682  .3438 5.26
H23 -0.0484 -0.1549  .1897 6.26
H24 -0.2401 -0.1210  .2234 8.02
H25 -0.3164  .0569  .2104 7.86
H26 -0.1995  .2000  .1660 6.04
H33  .4176  .4466  .0449 5.50
H34  .5331  .3008 -0.0330 6.48
H35  .5113  .1133 -0.0065 6.34
H36  .3738  .0721  .0931 5.30
H43  .1150  .0497  .5116 5.01
H44  .0114  .2001  .6012 5.74
H45 -0.0103  .3684  .5406 5.70
H46  .0745  .3863  .3962 4.82
H1o  .4748  .1824  .3539 4.42
H2o -0.0305  .2547  .1213 4.55
Hw2  .2047 -0.3016  .0588 6.50
Hw3  .2240  .6913  .2952 9.49
H2a  .5804 -0.1825  .2821 8.03
H2a'  .4836 -0.1815  .3496 8.03
H2a"  .6064 -0.0953  .4024 8.03
H2b  .2316 -0.5189 -0.1041 8.23
H2b'  .1243 -0.5746 -0.0698 8.23
H2b"  .1353 -0.6217 -0.1914 8.23
H1n  .1611  .4259  .2784 3.78
H2n  .2924  .0367  .2139 3.67
_cod_database_code 2005120