#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101337.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_8101337
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Sun, Jie'
'Lin, Jian-Li'
_publ_section_title
;
Crystal structure of diaqua-di-μ-hydroxo-bis-(1,10-phenanthroline-
N,N')- dicopper(II) succinate octahydrate, [Cu₂(C₁₂H₈N₂)₂
(H₂O)₂(OH)₂](C₄H₄O₄) · 8H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               534
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
[Cu2(C12 H8 N2)2 (H2 O)2 (O H)2]C4 H4 O4) . 8H2 O
;
_chemical_formula_sum            'C28 H42 Cu2 N4 O16'
_chemical_formula_weight         817.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.700(10)
_cell_angle_beta                 104.450(10)
_cell_angle_gamma                102.380(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1510(10)
_cell_length_b                   9.5200(10)
_cell_length_c                   11.8450(10)
_cell_measurement_temperature    293(2)
_cell_volume                     855.18(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.588
_cod_database_code               8101337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.59174(3) 0.65296(2) 0.53150(2) 0.03176(10) Uani 1 d . . .
N1 N 0.6012(2) 0.82825(19) 0.64875(16) 0.0346(4) Uani 1 d . . .
N2 N 0.6952(2) 0.80971(18) 0.44976(16) 0.0336(4) Uani 1 d . . .
C1 C 0.5514(3) 0.8324(3) 0.7473(2) 0.0423(5) Uani 1 d . . .
H1 H 0.5033 0.7450 0.7683 0.049(3) Uiso 1 calc R . .
C2 C 0.5694(4) 0.9648(3) 0.8206(2) 0.0493(6) Uani 1 d . . .
H2 H 0.5329 0.9648 0.8889 0.049(3) Uiso 1 calc R . .
C3 C 0.6406(4) 1.0939(3) 0.7911(2) 0.0487(6) Uani 1 d . . .
H3 H 0.6537 1.1821 0.8396 0.049(3) Uiso 1 calc R . .
C4 C 0.6940(3) 1.0930(2) 0.6871(2) 0.0416(5) Uani 1 d . . .
C5 C 0.7689(4) 1.2218(3) 0.6462(2) 0.0508(6) Uani 1 d . . .
H5 H 0.7846 1.3134 0.6905 0.049(3) Uiso 1 calc R . .
C6 C 0.8167(4) 1.2125(3) 0.5452(2) 0.0497(6) Uani 1 d . . .
H6 H 0.8650 1.2977 0.5214 0.049(3) Uiso 1 calc R . .
C7 C 0.7944(3) 1.0733(2) 0.4735(2) 0.0389(5) Uani 1 d . . .
C8 C 0.8423(3) 1.0553(3) 0.3674(2) 0.0460(6) Uani 1 d . . .
H8 H 0.8907 1.1366 0.3390 0.049(3) Uiso 1 calc R . .
C9 C 0.8171(3) 0.9173(3) 0.3063(2) 0.0444(5) Uani 1 d . . .
H9 H 0.8493 0.9040 0.2366 0.049(3) Uiso 1 calc R . .
C10 C 0.7424(3) 0.7966(2) 0.3505(2) 0.0393(5) Uani 1 d . . .
H10 H 0.7251 0.7033 0.3084 0.049(3) Uiso 1 calc R . .
C11 C 0.7214(3) 0.9465(2) 0.51085(19) 0.0331(4) Uani 1 d . . .
C12 C 0.6714(3) 0.9562(2) 0.61866(19) 0.0341(4) Uani 1 d . . .
C13 C 0.9289(3) 0.7851(3) 0.9689(2) 0.0418(5) Uani 1 d . . .
C14 C 1.0055(3) 0.9396(2) 0.9542(2) 0.0408(5) Uani 1 d . . .
H14A H 0.9453 0.9532 0.8762 0.047(5) Uiso 1 calc R . .
H14B H 1.1276 0.9500 0.9573 0.047(5) Uiso 1 calc R . .
O1 O 0.4458(2) 0.51004(15) 0.59376(13) 0.0342(3) Uani 1 d . . .
O2 O 0.8514(2) 0.6375(2) 0.64633(16) 0.0525(4) Uani 1 d . . .
O3 O 0.8692(3) 0.7655(2) 1.05436(19) 0.0658(6) Uani 1 d . . .
O4 O 0.9278(3) 0.68129(19) 0.89137(16) 0.0527(4) Uani 1 d . . .
O5 O 1.1441(3) 0.5437(3) 0.64699(19) 0.0665(6) Uani 1 d . . .
O6 O 0.8289(3) 0.4905(2) 1.11868(19) 0.0630(5) Uani 1 d . . .
O7 O 0.6045(3) 0.4807(3) 0.82111(18) 0.0743(7) Uani 1 d . . .
O8 O 0.4935(3) 0.7085(3) 1.0238(2) 0.0749(6) Uani 1 d . . .
HO1 H 0.5096 0.5006 0.6616 0.053(8) Uiso 1 d . . .
HAO2 H 0.8761 0.6592 0.7200 0.070(3) Uiso 1 d . . .
HBO2 H 0.9267 0.5976 0.6248 0.070(3) Uiso 1 d . . .
HAO5 H 1.2380 0.5359 0.6262 0.070(3) Uiso 1 d . . .
HBO5 H 1.1562 0.4968 0.7066 0.070(3) Uiso 1 d . . .
HAO6 H 0.8579 0.5850 1.0990 0.070(3) Uiso 1 d . . .
HBO6 H 0.9169 0.4549 1.1038 0.070(3) Uiso 1 d . . .
HAO7 H 0.7105 0.5423 0.8599 0.070(3) Uiso 1 d . . .
HBO7 H 0.5800 0.4369 0.8749 0.070(3) Uiso 1 d . . .
HAO8 H 0.6085 0.7013 1.0169 0.070(3) Uiso 1 d . . .
HBO8 H 0.4376 0.6472 0.9662 0.070(3) Uiso 1 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
Cu O1 1.9327(14) 2_666 ?
Cu O1 1.9463(14) . ?
Cu N1 2.0176(18) . ?
Cu N2 2.0201(17) . ?
Cu O2 2.2573(18) . ?
Cu Cu 2.8884(6) 2_666 ?
N1 C1 1.327(3) . ?
N1 C12 1.357(3) . ?
N2 C10 1.326(3) . ?
N2 C11 1.360(3) . ?
C1 C2 1.403(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.401(3) . ?
C4 C5 1.441(4) . ?
C5 C6 1.347(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.438(3) . ?
C6 H6 0.9300 . ?
C7 C11 1.398(3) . ?
C7 C8 1.408(4) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.433(3) . ?
C13 O3 1.244(3) . ?
C13 O4 1.264(3) . ?
C13 C14 1.518(3) . ?
C14 C14 1.519(4) 2_777 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O1 Cu 1.9327(14) 2_666 ?
O1 HO1 0.8675(15) . ?
O2 HAO2 0.8349(18) . ?
O2 HBO2 0.8610(17) . ?
O5 HAO5 0.8755(19) . ?
O5 HBO5 0.875(2) . ?
O6 HAO6 0.952(2) . ?
O6 HBO6 0.902(2) . ?
O7 HAO7 0.908(2) . ?
O7 HBO7 0.842(2) . ?
O8 HAO8 0.977(2) . ?
O8 HBO8 0.807(2) . ?
