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#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100208.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_8100208
loop_
_publ_author_name
'Djeghri, Assia'
'Balegroune, Fadila '
'Guehria-Laidoudi, Achoura'
'Roisnel, Thierry'
_publ_section_title
;
Refinement of the crystal structure of diaquabis(μ-succinato)
dicopper(II) dihydrate, Cu₂(H₂O)₂(C₄H₄O₄)₂ · 2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C4 H8 Cu O6'
_chemical_formula_sum            'C4 H8 Cu O6'
_chemical_formula_weight         215.64
_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                76.134(3)
_cell_angle_beta                 73.456(3)
_cell_angle_gamma                81.476(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4367(2)
_cell_length_b                   7.6230(4)
_cell_length_c                   8.0846(4)
_cell_measurement_temperature    293(2)
_cell_volume                     367.82(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.947
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8100208
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.42117(4) 0.65496(3) 0.04379(3) 0.02024(13) Uani 1 2 i d . . .
O1 O 0.6737(3) 0.7654(2) -0.1326(2) 0.0286(4) Uani 1 2 i d . . .
O2 O 0.5947(3) 0.5821(2) 0.2185(2) 0.0288(4) Uani 1 2 i d . . .
O3 O 0.1934(3) 0.5033(2) 0.2020(2) 0.0289(4) Uani 1 2 i d . . .
O4 O 0.2808(3) 0.6884(3) -0.1496(2) 0.0314(4) Uani 1 2 i d . . .
OW1 O 0.2470(3) 0.8870(3) 0.1361(3) 0.0454(6) Uani 1 2 i d . . .
OW2 O 0.2036(4) 0.1122(3) -0.2546(3) 0.0511(6) Uani 1 2 i d . . .
C1 C 0.8125(3) 0.6641(3) -0.2214(3) 0.0213(4) Uani 1 2 i d . . .
C2 C 0.9965(3) 0.7518(3) -0.3668(3) 0.0240(5) Uani 1 2 i d . . .
H2A H 1.0274 0.8563 -0.3366 0.029 Uiso 1 2 i calc R . .
H2B H 0.9516 0.7899 -0.4730 0.029 Uiso 1 2 i calc R . .
C3 C 0.7971(4) 0.3764(3) 0.3978(3) 0.0263(5) Uani 1 2 i d . . .
H3A H 0.6932 0.3204 0.4987 0.032 Uiso 1 2 i calc R . .
H3B H 0.8301 0.4837 0.4217 0.032 Uiso 1 2 i calc R . .
C4 C 0.6985(3) 0.4269(3) 0.2431(3) 0.0221(4) Uani 1 2 i d . . .
HW1A H 0.139(5) 0.889(5) 0.165(4) 0.033 Uiso 1 2 i d . . .
HW1B H 0.268(5) 0.985(5) 0.127(4) 0.033 Uiso 1 2 i d . . .
HW2A H 0.272(5) 0.198(4) -0.229(4) 0.033 Uiso 1 2 i d . . .
HW2B H 0.259(5) 0.016(5) -0.218(4) 0.033 Uiso 1 2 i 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 O3 1.9618(17) . ?
Cu O4 1.9675(18) . ?
Cu O2 1.9722(17) . ?
Cu O1 1.9733(17) . ?
Cu OW1 2.124(2) . ?
Cu Cu 2.6065(5) 2_665 ?
O1 C1 1.267(3) . ?
O2 C4 1.271(3) . ?
O3 C1 1.253(3) 2_665 ?
O4 C4 1.260(3) 2_665 ?
OW1 HW1A 0.66(3) . ?
OW1 HW1B 0.76(4) . ?
OW2 HW2A 0.93(3) . ?
OW2 HW2B 0.79(3) . ?
C1 O3 1.253(3) 2_665 ?
C1 C2 1.515(3) . ?
C2 C3 1.525(3) 2_765 ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C4 1.504(3) . ?
C3 C2 1.525(3) 2_765 ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 O4 1.260(3) 2_665 ?
