#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000869.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_2000869
loop_
_publ_author_name
'Aguiló, M.'
'Solans, X.'
'Castro, I.'
'Faus, J.'
'Julve, M.'
_publ_section_title
;
 Two different (croconato)(2,2':6',2''-terpyridyl)copper(II) complexes
 in one single crystal: structure of
 [Cu(C₁₅H₁₁N₃)(H₂O)(C₅O₅)][Cu(C₁₅H₁₁N₃)(C₅O₅)].4H₂O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              802
_journal_page_last               806
_journal_paper_doi               10.1107/S0108270191012325
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H13 Cu1 N3 O6,C20 H11 Cu1 N3 O5,4(H2 O1)'
_chemical_formula_sum            'C40 H32 Cu2 N6 O15'
_chemical_formula_weight         963.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.18(2)
_cell_angle_beta                 110.18(2)
_cell_angle_gamma                105.22(2)
_cell_formula_units_Z            2
_cell_length_a                   15.204(3)
_cell_length_b                   12.825(2)
_cell_length_c                   11.006(2)
_cell_volume                     1943.5(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.225
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             984
_cod_data_source_file            al0502.cif
_cod_data_source_block           al0502a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        1944.0(10)
_cod_database_code               2000869
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Cu(1) Cu .01750(8) .13700(8) .28312(11) 0
C(11) C .0482(6) .3534(7) .2413(9) 0
O(11) O .0064(5) .2797(5) .3090(6) 0
C(12) C .1041(6) .3282(7) .1727(9) 0
O(12) O .1187(5) .2361(5) .1737(6) 0
C(13) C .1370(7) .4268(8) .1006(10) 0
O(13) O .1850(6) .4386(7) .0316(9) 0
C(14) C .0993(7) .5133(8) .1343(10) 0
O(14) O .1082(6) .6059(6) .0921(9) 0
C(15) C .0470(7) .4663(7) .2265(11) 0
O(15) O .0087(6) .5146(6) .2790(9) 0
N(101) N .1036(5) .1097(6) .4624(7) 0
C(102) C .1436(7) .1818(8) .5596(10) 0
C(103) C .2070(7) .1537(9) .6818(10) 0
C(104) C .2227(7) .0520(9) .7021(10) 0
C(105) C .1781(7) -.0223(9) .6004(10) 0
C(106) C .1206(7) .0098(7) .4822(9) 0
C(107) C .0720(7) -.0598(7) .3683(9) 0
N(108) N .0157(5) -.0135(6) .2680(7) 0
C(109) C -.0384(7) -.0620(7) .1574(9) 0
C(110) C -.0387(7) -.1661(7) .1357(10) 0
C(111) C .0200(8) -.2192(7) .2392(11) 0
C(112) C .0750(8) -.1654(8) .3569(11) 0
C(113) C -.0990(6) .0037(7) .0624(9) 0
N(114) N -.0897(5) .1021(6) .1108(7) 0
C(115) C -.1423(7) .1682(7) .0363(9) 0
C(116) C -.2057(8) .1400(8) -.0873(10) 0
C(117) C -.2140(7) .0426(9) -.1347(10) 0
C(118) C -.1597(7) -.0263(8) -.0610(9) 0
H(102) H .1278(7) .2604(8) .5453(10) 0
H(103) H .2424(7) .2128(9) .7578(10) 0
H(104) H .2687(7) .0292(9) .7946(10) 0
H(105) H .1885(7) -.1034(9) .6139(10) 0
H(110) H -.0815(7) -.2054(7) .0444(10) 0
H(111) H .0225(8) -.3009(7) .2276(11) 0
H(112) H .1187(8) -.2056(8) .4367(11) 0
H(115) H -.1351(7) .2458(7) .0738(9) 0
H(116) H -.2478(8) .1945(8) -.1450(10) 0
H(117) H -.2634(7) .0191(9) -.2307(10) 0
H(118) H -.1645(7) -.1027(8) -.0993(9) 0
Cu(2) Cu .45431(8) .68111(8) .21538(11) 0
C(21) C .5098(7) .8863(7) .3028(9) 0
O(21) O .4460(5) .8319(5) .2086(6) 0
C(22) C .5800(7) .8397(7) .4062(9) 0
O(22) O .5850(5) .7466(5) .4081(6) 0
C(23) C .6409(8) .9247(9) .5056(11) 0
O(23) O .7022(6) .9101(7) .6063(8) 0
C(24) C .6122(9) 1.0265(9) .4472(13) 0
O(24) O .6527(7) 1.1191(7) .4957(10) 0
C(25) C .5318(8) 1.0024(8) .3212(11) 0
O(25) O .4931(7) 1.0681(7) .2489(10) 0
N(201) N .3697(6) .6125(6) .3247(7) 0
C(202) C .3197(7) .6593(7) .3701(9) 1
C(203) C .2641(8) .6044(9) .4457(10) 0
C(204) C .2648(7) .4991(9) .4789(10) 0
C(205) C .3209(7) .4473(8) .4368(9) 0
C(206) C .3720(7) .5069(7) .3587(9) 0
C(207) C .4349(7) .4653(7) .3117(8) 0
N(208) N .4786(5) .5396(6) .2396(7) 0
C(209) C .5425(7) .5164(7) .1930(8) 0
C(210) C .5679(8) .4198(7) .2178(10) 0
C(211) C .5199(8) .3449(9) .2879(10) 0
C(212) C .4519(8) .3625(7) .3381(9) 0
C(213) C .5801(6) .6093(7) .1189(8) 0
N(214) N .5425(5) .6949(5) .1115(7) 0
C(215) C .5695(7) .7818(8) .0397(10) 0
C(216) C .6350(7) .7861(8) -.0255(10) 0
C(217) C .6763(8) .7001(9) -.0162(11) 0
C(218) C .6472(7) .6085(8) .0571(10) 0
OW(2) O .3177(5) .6447(6) .0175(7) 2
OW(4) O .3952(7) .9575(7) .9711(8) 2
OW(1) O -.1533(7) .3192(8) .3646(10) 2
OW(3) O .3264(7) .7868(8) .8024(10) 2
OW(5) O .1621(16) .4397(18) .717(2) 2
H(203) H .2215(8) .6445(9) .4770(11) 0
H(204) H .2227(7) .4551(9) .5374(10) 0
H(205) H .3239(7) .3647(8) .4642(9) 0
H(210) H .6220(8) .4030(7) .1849(10) 0
H(211) H .5363(8) .2666(9) .3053(10) 0
H(212) H .4159(8) .3018(7) .3922(9) 0
H(215) H .5393(7) .8505(8) .0324(10) 0
H(216) H .6533(7) .8565(8) -.0830(10) 0
H(217) H .7286(8) .7027(9) -.0631(10) 0
H(218) H .6762(7) .5387(8) .0656(10) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) O(11) 1.940(7)
Cu(1) O(12) 2.318(7)
Cu(1) N(101) 2.012(7)
Cu(1) N(108) 1.946(8)
Cu(1) N(114) 2.028(6)
O(11) C(11) 1.311(11)
C(12) C(11) 1.427(16)
C(15) C(11) 1.445(13)
O(12) C(12) 1.255(12)
C(13) C(12) 1.489(13)
O(13) C(13) 1.197(17)
C(14) C(13) 1.505(17)
O(14) C(14) 1.222(12)
C(15) C(14) 1.485(17)
O(15) C(15) 1.246(17)
C(102) N(101) 1.351(13)
C(106) N(101) 1.355(13)
C(103) C(102) 1.434(13)
C(104) C(103) 1.370(17)
C(105) C(104) 1.405(15)
C(106) C(105) 1.386(13)
C(107) C(106) 1.469(13)
N(108) C(107) 1.337(11)
C(112) C(107) 1.386(14)
C(109) N(108) 1.319(10)
C(110) C(109) 1.377(14)
C(113) C(109) 1.489(12)
C(111) C(110) 1.421(14)
C(112) C(111) 1.409(14)
N(114) C(113) 1.373(12)
C(118) C(113) 1.378(12)
C(115) N(114) 1.339(12)
C(116) C(115) 1.387(13)
C(117) C(116) 1.361(17)
C(118) C(117) 1.376(15)
Cu(2) O(21) 1.962(7)
Cu(2) O(22) 2.393(6)
Cu(2) N(201) 2.033(9)
Cu(2) N(208) 1.920(8)
Cu(2) N(214) 2.007(9)
Cu(2) OW(2) 2.420(7)
O(21) C(21) 1.265(9)
C(22) C(21) 1.467(13)
C(25) C(21) 1.457(13)
O(22) C(22) 1.214(12)
C(23) C(22) 1.502(13)
O(23) C(23) 1.212(13)
C(24) C(23) 1.498(17)
O(24) C(24) 1.262(14)
C(25) C(24) 1.493(15)
O(25) C(25) 1.221(14)
C(202) N(201) 1.323(15)
C(206) N(201) 1.375(12)
C(203) C(202) 1.399(16)
C(204) C(203) 1.365(16)
C(205) C(204) 1.419(18)
C(206) C(205) 1.393(14)
C(207) C(206) 1.460(17)
N(208) C(207) 1.362(12)
C(212) C(207) 1.392(14)
C(209) N(208) 1.350(15)
C(210) C(209) 1.366(14)
C(213) C(209) 1.477(12)
C(211) C(210) 1.387(16)
C(212) C(211) 1.402(19)
N(214) C(213) 1.349(13)
C(218) C(213) 1.410(16)
C(215) N(214) 1.356(12)
C(216) C(215) 1.402(18)
C(217) C(216) 1.385(18)
C(218) C(217) 1.416(15)
