#------------------------------------------------------------------------------
#$Date: 2017-01-28 15:17:48 +0200 (Sat, 28 Jan 2017) $
#$Revision: 191052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000519
loop_
_publ_author_name
'Solans, X.'
'Ruíz-Ramírez, L.'
'Martínez, A.'
'Gasque, L.'
'Moreno-Esparza, R.'
_publ_section_title
;
 Mixed chelate complexes. III. Structures of
 (<small>L</small>-alaninato)(aqua)(2,2'-bipyridine)copper(II) nitrate
 monohydrate and
 aqua(2,2'-bipyridine)(<small>L</small>-tyrosinato)copper(II) chloride
 trihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1785
_journal_page_last               1788
_journal_paper_doi               10.1107/S0108270192000568
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C13 H16 Cu1 N3 O3, N1 O3, H2 O1'
_chemical_formula_sum            'C13 H18 Cu N4 O7'
_chemical_formula_weight         405.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.113(3)
_cell_length_b                   15.079(2)
_cell_length_c                   5.7820(10)
_cell_volume                     1666.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.409
_exptl_crystal_density_diffrn    1.617
_cod_data_source_file            mu0253.cif
_cod_data_source_block           mu0253a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28
;
_cod_original_cell_volume        1666.4(8)
_cod_original_formula_sum        'C13 H18 Cu1 N4 O7'
_cod_database_code               2000519
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu Cu .08888(3) .06413(3) -.02789(11)
O(1) O .0763(2) .1418(2) .2410(7)
C(2) C .0852(2) .2239(3) .2009(8)
O(2) O .0849(2) .2805(2) .3560(7)
C(3) C .0917(2) .2518(3) -.0541(8)
N(3) N .1167(2) .1751(3) -.1904(8)
C(4) C .1371(4) .3328(4) -.0924(12)
N(5) N .0692(2) -.0437(3) .1571(8)
C(6) C .0269(3) -.0475(4) .3409(10)
C(7) C .0151(3) -.1252(3) .4642(11)
C(8) C .0497(3) -.2008(4) .3940(11)
C(9) C .0935(3) -.1974(4) .1990(12)
C(10) C .1025(2) -.1182(3) .0843(10)
C(11) C .1470(2) -.1050(3) -.1220(10)
C(12) C .1890(3) -.1713(4) -.2102(13)
C(13) C .2311(3) -.1517(5) -.4043(14)
C(14) C .2283(3) -.0710(4) -.4997(12)
C(15) C .1843(3) -.0071(4) -.4044(10)
N(16) N .1458(2) -.0240(3) -.2172(8)
OW(1) O -.0193(2) .0588(3) -.1717(9)
OW(2) O .6053(3) .4182(4) .0341(10)
N(21) N .2852(2) .1082(3) .0124(10)
O(22) O .2760(2) .1426(3) -.1816(9)
O(23) O .3435(3) .0784(5) .0626(13)
O(24) O .2382(3) .1085(5) .1572(11)
H(3) H .045(3) .270(4) -.090(11)
HN(3) H .105(3) .186(4) -.359(12)
HN(3)' H .173(3) .167(4) -.157(11)
H(4) H .124(3) .371(4) .003(12)
H(4)' H .186(3) .320(4) -.027(12)
H(4)" H .135(3) .353(4) -.236(13)
H(6) H .009(3) -.009(4) .391(13)
H(8) H .035(3) -.263(3) .460(12)
H(9) H .107(3) -.235(4) .178(13)
H(12) H .191(3) -.214(4) -.154(12)
H(13) H .257(3) -.195(4) -.435(11)
H(14) H .252(3) -.048(4) -.596(12)
H(15) H .180(3) .043(4) -.467(11)
HW(1) H -.039(3) .026(4) -.154(13)
HW(1)' H -.042(3) .090(4) -.133(14)
HW(2) H .620(4) .426(5) -.066(12)
HW(2)' H .646(3) .399(4) .177(11)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) Cu O(1) 24.80(10)
N(3) Cu O(1) 84.5(2)
N(3) Cu C(2) 59.8(2)
N(5) Cu O(1) 92.2(2)
N(5) Cu C(2) 117.0(2)
N(5) Cu N(3) 174.0(2)
N(16) Cu O(1) 151.8(2)
N(16) Cu C(2) 147.60(10)
N(16) Cu N(3) 98.8(2)
N(16) Cu N(5) 81.8(2)
OW(1) Cu O(1) 101.8(2)
OW(1) Cu C(2) 100.80(10)
OW(1) Cu N(3) 95.8(2)
OW(1) Cu N(5) 89.7(2)
OW(1) Cu N(16) 105.7(2)
C(2) O(1) Cu 114.9(3)
O(1) C(2) Cu 40.3(2)
O(2) C(2) Cu 162.3(3)
O(2) C(2) O(1) 122.6(5)
C(3) C(2) Cu 77.1(2)
C(3) C(2) O(1) 116.9(4)
C(3) C(2) O(2) 120.4(4)
N(3) C(3) C(2) 108.8(4)
C(4) C(3) C(2) 114.0(4)
C(4) C(3) N(3) 111.6(4)
C(3) N(3) Cu 108.7(3)
C(6) N(5) Cu 125.4(4)
C(10) N(5) Cu 115.0(3)
C(10) N(5) C(6) 119.6(4)
C(7) C(6) N(5) 122.8(5)
C(8) C(7) C(6) 117.9(5)
C(9) C(8) C(7) 119.4(5)
C(10) C(9) C(8) 119.5(5)
C(9) C(10) N(5) 120.7(5)
C(11) C(10) N(5) 114.1(4)
C(11) C(10) C(9) 125.3(4)
C(12) C(11) C(10) 122.3(5)
N(16) C(11) C(10) 116.4(4)
N(16) C(11) C(12) 121.3(5)
C(13) C(12) C(11) 118.2(6)
C(14) C(13) C(12) 119.7(6)
C(15) C(14) C(13) 119.3(6)
N(16) C(15) C(14) 121.5(6)
C(11) N(16) Cu 112.5(3)
C(15) N(16) Cu 127.4(4)
C(15) N(16) C(11) 119.9(4)
O(23) N(21) O(22) 119.3(6)
O(24) N(21) O(22) 120.5(5)
O(24) N(21) O(23) 120.1(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) Cu 1.962(4)
C(2) Cu 2.749(5)
N(3) Cu 1.991(4)
N(5) Cu 1.982(4)
N(16) Cu 2.037(4)
OW(1) Cu 2.230(4)
C(2) O(1) 1.270(6)
O(2) C(2) 1.238(6)
C(3) C(2) 1.538(6)
N(3) C(3) 1.479(6)
C(4) C(3) 1.515(7)
C(6) N(5) 1.337(7)
C(10) N(5) 1.359(6)
C(7) C(6) 1.390(7)
C(8) C(7) 1.378(8)
C(9) C(8) 1.406(8)
C(10) C(9) 1.376(7)
C(11) C(10) 1.479(8)
C(12) C(11) 1.380(8)
N(16) C(11) 1.340(6)
C(13) C(12) 1.412(10)
C(14) C(13) 1.337(10)
C(15) C(14) 1.393(8)
N(16) C(15) 1.333(7)
O(22) N(21) 1.248(8)
O(23) N(21) 1.236(7)
O(24) N(21) 1.228(7)
H(3) C(3) 0.95(6)
HN(3) N(3) 1.01(7)
HN(3)' N(3) 1.10(5)
H(4) C(4) 0.84(7)
H(4)' C(4) 1.03(5)
H(4)" C(4) 0.89(7)
H(6) C(6) 0.74(6)
H(8) C(8) 1.06(5)
H(9) C(9) 0.64(6)
H(12) C(12) 0.72(6)
H(13) C(13) 0.84(6)
H(14) C(14) 0.80(6)
H(15) C(15) 0.85(7)
HW(1) OW(1) 0.63(6)
HW(1)' OW(1) 0.68(6)
HW(2) OW(2) 0.65(6)
HW(2)' OW(2) 1.17(6)
HW(1)' HW(1) 0.97(9)
