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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100866.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_8100866
loop_
_publ_author_name
'Zheng, Y.-Q.'
'Lin, J.-L.'
'Sun, J.'
_publ_section_title
;
Crystal structure of disodium di-μ-hydroxo-bis(chloro-1,10-phenanthroline-
N,N'-copper(II)) dihydroxide, Na₂[Cu₂Cl₂(Phen)₂(OH)₂](OH)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Na2 [Cu2 Cl2 (phen)2 (OH)2] (OH)2'
_chemical_formula_sum            'C24 H20 Cl2 Cu2 N4 Na2 O4'
_chemical_formula_weight         672.40
_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                101.75(2)
_cell_angle_beta                 100.83(2)
_cell_angle_gamma                105.18(2)
_cell_formula_units_Z            1
_cell_length_a                   8.366(2)
_cell_length_b                   8.832(3)
_cell_length_c                   9.410(3)
_cell_measurement_temperature    293(2)
_cell_volume                     635.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.758
_cod_database_code               8100866
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 0.54465(7) 0.93045(7) 0.86333(6) 0.02275(16) Uani 1 d . . .
Na Na 0.8087(4) 0.4878(3) 1.0353(3) 0.0573(8) Uani 1 d . . .
Cl Cl 0.7362(3) 0.7686(3) 0.9619(2) 0.0755(6) Uani 1 d . . .
N1 N 0.4254(5) 0.7512(5) 0.6704(4) 0.0235(7) Uani 1 d . . .
N2 N 0.6962(5) 1.0147(5) 0.7343(4) 0.0234(7) Uani 1 d . . .
C1 C 0.2918(7) 0.6198(6) 0.6418(6) 0.0318(10) Uani 1 d . . .
H1 H 0.2392 0.6020 0.7182 0.046(7) Uiso 1 calc R . .
C2 C 0.2261(7) 0.5061(6) 0.5004(6) 0.0350(11) Uani 1 d . . .
H2 H 0.1319 0.4151 0.4846 0.046(7) Uiso 1 calc R . .
C3 C 0.3008(7) 0.5294(6) 0.3859(6) 0.0343(11) Uani 1 d . . .
H3 H 0.2579 0.4547 0.2920 0.046(7) Uiso 1 calc R . .
C4 C 0.4435(6) 0.6680(6) 0.4121(5) 0.0274(9) Uani 1 d . . .
C5 C 0.5324(7) 0.7062(7) 0.3006(5) 0.0345(11) Uani 1 d . . .
H5 H 0.4971 0.6354 0.2048 0.046(7) Uiso 1 calc R . .
C6 C 0.6664(7) 0.8432(7) 0.3331(5) 0.0335(11) Uani 1 d . . .
H6 H 0.7198 0.8662 0.2583 0.046(7) Uiso 1 calc R . .
C7 C 0.7277(6) 0.9536(6) 0.4795(5) 0.0252(9) Uani 1 d . . .
C8 C 0.8673(6) 1.0975(6) 0.5213(6) 0.0302(10) Uani 1 d . . .
H8 H 0.9243 1.1278 0.4507 0.046(7) Uiso 1 calc R . .
C9 C 0.9192(6) 1.1929(6) 0.6666(6) 0.0319(10) Uani 1 d . . .
H9 H 1.0127 1.2871 0.6955 0.046(7) Uiso 1 calc R . .
C10 C 0.8296(6) 1.1468(6) 0.7712(5) 0.0283(9) Uani 1 d . . .
H10 H 0.8657 1.2116 0.8696 0.046(7) Uiso 1 calc R . .
C11 C 0.6451(5) 0.9178(5) 0.5915(4) 0.0214(8) Uani 1 d . . .
C12 C 0.5012(6) 0.7754(6) 0.5561(5) 0.0224(8) Uani 1 d . . .
O1 O 0.6340(4) 1.1240(4) 1.0329(3) 0.0262(7) Uani 1 d . . .
O2 O 0.9681(7) 1.1429(9) 1.1995(7) 0.081(2) Uani 1 d . . .
HO1 H 0.7328 1.1285 1.0828 0.050 Uiso 1 d . . .
HO2 H 0.8848 1.1181 1.1375 0.050 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 1.945(3) 2_677 ?
Cu O1 1.949(3) . ?
Cu N2 2.022(4) . ?
Cu N1 2.030(4) . ?
Cu Cl 2.579(3) . ?
Cu Cu 2.9324(13) 2_677 ?
Na Cl 2.885(4) . ?
Na Na 3.351(6) 2_767 ?
N1 C1 1.323(6) . ?
N1 C12 1.372(5) . ?
N2 C10 1.317(6) . ?
N2 C11 1.358(5) . ?
C1 C2 1.404(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(7) . ?
C3 H3 0.9300 . ?
C4 C12 1.400(6) . ?
C4 C5 1.440(6) . ?
C5 C6 1.351(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(7) . ?
C7 C11 1.408(5) . ?
C8 C9 1.373(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.425(6) . ?
O1 Cu 1.945(3) 2_677 ?
O1 HO1 0.8574 . ?
O2 HO2 0.7677 . ?
