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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/8/10/03/8100329.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_8100329
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Kong, Zu-Ping'
_publ_section_title
;
Crystal structure of monoaqua(1,10-phenanthroline-N,N')-succinatocobalt
(II), Co(H₂O)(C₁₂H₈N₂)(C₄H₄O₄)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              223
_journal_page_last               224
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Co(H2 O)(C12H8N2)(C4 H4 O4)'
_chemical_formula_sum            'C16 H14 Co N2 O5'
_chemical_formula_weight         373.22
_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                97.650(10)
_cell_angle_beta                 106.800(10)
_cell_angle_gamma                100.570(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4990(10)
_cell_length_b                   10.2700(10)
_cell_length_c                   10.4900(10)
_cell_measurement_temperature    293(2)
_cell_volume                     745.26(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.663
_cod_database_code               8100329
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
Co Co 0.71530(4) 0.69178(3) 0.71243(3) 0.02698(19) Uani 1 2 i d . . .
N1 N 0.8862(3) 0.8925(2) 0.7818(2) 0.0321(5) Uani 1 2 i d . . .
N2 N 0.5133(3) 0.8100(2) 0.6388(2) 0.0325(5) Uani 1 2 i d . . .
C1 C 1.0718(4) 0.9309(3) 0.8498(3) 0.0407(6) Uani 1 2 i d . . .
H1 H 1.1424 0.8652 0.8609 0.059(4) Uiso 1 2 i calc R . .
C2 C 1.1658(5) 1.0657(4) 0.9053(3) 0.0489(8) Uani 1 2 i d . . .
H2 H 1.2968 1.0891 0.9517 0.059(4) Uiso 1 2 i calc R . .
C3 C 1.0637(5) 1.1624(3) 0.8908(3) 0.0491(8) Uani 1 2 i d . . .
H3 H 1.1237 1.2524 0.9303 0.059(4) Uiso 1 2 i calc R . .
C4 C 0.8674(5) 1.1262(3) 0.8161(3) 0.0424(7) Uani 1 2 i d . . .
C5 C 0.7509(6) 1.2211(3) 0.7917(4) 0.0535(8) Uani 1 2 i d . . .
H5 H 0.8048 1.3126 0.8268 0.059(4) Uiso 1 2 i calc R . .
C6 C 0.5636(6) 1.1799(3) 0.7183(4) 0.0558(9) Uani 1 2 i d . . .
H6 H 0.4909 1.2440 0.7029 0.059(4) Uiso 1 2 i calc R . .
C7 C 0.4734(5) 1.0401(3) 0.6636(3) 0.0421(7) Uani 1 2 i d . . .
C8 C 0.2791(5) 0.9909(4) 0.5871(4) 0.0520(8) Uani 1 2 i d . . .
H8 H 0.1994 1.0503 0.5688 0.059(4) Uiso 1 2 i calc R . .
C9 C 0.2083(5) 0.8559(4) 0.5400(4) 0.0535(9) Uani 1 2 i d . . .
H9 H 0.0797 0.8222 0.4891 0.059(4) Uiso 1 2 i calc R . .
C10 C 0.3299(4) 0.7678(3) 0.5685(3) 0.0421(6) Uani 1 2 i d . . .
H10 H 0.2790 0.6755 0.5366 0.059(4) Uiso 1 2 i calc R . .
C11 C 0.5854(4) 0.9440(3) 0.6868(3) 0.0322(5) Uani 1 2 i d . . .
C12 C 0.7853(4) 0.9883(3) 0.7627(2) 0.0322(5) Uani 1 2 i d . . .
O1 O 0.5653(3) 0.66039(18) 0.86066(18) 0.0326(4) Uani 1 2 i d . . .
O2 O 0.5034(3) 0.50873(19) 0.67713(19) 0.0329(4) Uani 1 2 i d . . .
C13 C 0.4726(3) 0.5483(2) 0.7869(2) 0.0266(5) Uani 1 2 i d . . .
C14 C 0.3295(3) 0.4569(2) 0.8309(3) 0.0282(5) Uani 1 2 i d . . .
H14A H 0.3975 0.4116 0.8982 0.037(4) Uiso 1 2 i calc R . .
H14B H 0.2467 0.3881 0.7532 0.037(4) Uiso 1 2 i calc R . .
C15 C 0.2071(3) 0.5334(3) 0.8905(2) 0.0288(5) Uani 1 2 i d . . .
H15A H 0.1494 0.4785 0.9431 0.037(4) Uiso 1 2 i calc R . .
H15B H 0.2887 0.6157 0.9518 0.037(4) Uiso 1 2 i calc R . .
C16 C 0.0501(4) 0.5692(3) 0.7828(3) 0.0316(5) Uani 1 2 i d . . .
O3 O 0.0517(4) 0.5530(4) 0.6642(2) 0.0646(8) Uani 1 2 i d . . .
O4 O -0.0708(3) 0.6167(2) 0.8241(2) 0.0374(4) Uani 1 2 i d . . .
O5 O 0.7792(3) 0.6602(2) 0.5319(2) 0.0339(4) Uani 1 2 i d . . .
HA H 0.696(7) 0.610(5) 0.465(5) 0.064(13) Uiso 1 2 i d . . .
HB H 0.856(7) 0.622(5) 0.550(5) 0.070(15) 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
Co O4 2.0367(19) 1_655 ?
Co O5 2.083(2) . ?
Co N1 2.125(2) . ?
Co O2 2.1389(19) . ?
Co N2 2.147(2) . ?
Co O1 2.1904(19) . ?
Co C13 2.498(2) . ?
N1 C1 1.323(4) . ?
N1 C12 1.349(3) . ?
N2 C10 1.316(4) . ?
N2 C11 1.351(3) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.403(4) . ?
C4 C5 1.424(5) . ?
C5 C6 1.347(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(5) . ?
C7 C11 1.410(4) . ?
C8 C9 1.358(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.433(4) . ?
O1 C13 1.251(3) . ?
O2 C13 1.268(3) . ?
C13 C14 1.509(3) . ?
C14 C15 1.522(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.236(4) . ?
C16 O4 1.257(3) . ?
O4 Co 2.0367(19) 1_455 ?
O5 HA 0.82(5) . ?
O5 HB 0.75(5) . ?
