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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/8/10/05/8100533.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_8100533
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Zhang, Hong-Liang'
'Lin, Jian-Li'
_publ_section_title
;
Crystal structure of nitratobis(1,10-phenanthroline-N,N')cobalt(II) 
nitrate tetrahydrate, [Co(C₁₂H₈N₂)2(NO₃)]NO₃ · 4H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              67
_journal_page_last               68
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C24 H24 Co N6 O10'
_chemical_formula_sum            'C24 H24 Co N6 O10'
_chemical_formula_weight         615.42
_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                106.230(10)
_cell_angle_beta                 103.380(10)
_cell_angle_gamma                90.210(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9820(10)
_cell_length_b                   10.4160(10)
_cell_length_c                   16.582(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1284.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.591
_cod_database_code               8100533
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
Co Co 0.52296(3) 0.92745(3) 0.743009(16) 0.03040(16) Uani 1 d . . .
N1 N 0.5604(2) 1.0454(2) 0.85982(12) 0.0342(4) Uani 1 d . . .
N2 N 0.6982(2) 0.8260(2) 0.79597(13) 0.0348(4) Uani 1 d . . .
N3 N 0.4929(2) 0.8098(2) 0.62661(13) 0.0355(4) Uani 1 d . . .
N4 N 0.6854(2) 1.0309(2) 0.70859(13) 0.0343(4) Uani 1 d . . .
C1 C 0.4918(3) 1.1603(3) 0.88854(17) 0.0413(5) Uani 1 d . . .
C2 C 0.5289(4) 1.2310(3) 0.97690(19) 0.0484(6) Uani 1 d . . .
C3 C 0.6349(3) 1.1821(3) 1.03633(18) 0.0475(6) Uani 1 d . . .
C4 C 0.7095(3) 1.0600(3) 1.00781(16) 0.0421(5) Uani 1 d . . .
C5 C 0.8229(3) 0.9965(4) 1.06339(18) 0.0511(7) Uani 1 d . . .
C6 C 0.8889(3) 0.8792(3) 1.03000(19) 0.0512(7) Uani 1 d . . .
C7 C 0.8523(3) 0.8162(3) 0.93898(19) 0.0445(6) Uani 1 d . . .
C8 C 0.9272(4) 0.7003(3) 0.8986(2) 0.0534(7) Uani 1 d . . .
C9 C 0.8892(4) 0.6540(3) 0.8112(3) 0.0584(7) Uani 1 d . . .
C10 C 0.7722(3) 0.7175(3) 0.76036(19) 0.0462(6) Uani 1 d . . .
C11 C 0.7407(3) 0.8753(2) 0.88383(15) 0.0347(4) Uani 1 d . . .
C12 C 0.6672(3) 0.9964(2) 0.91893(15) 0.0350(5) Uani 1 d . . .
C13 C 0.3912(3) 0.6969(3) 0.58830(18) 0.0440(5) Uani 1 d . . .
C14 C 0.3723(4) 0.6286(3) 0.50063(19) 0.0513(6) Uani 1 d . . .
C15 C 0.4592(4) 0.6770(3) 0.45214(18) 0.0502(6) Uani 1 d . . .
C16 C 0.5689(3) 0.7949(3) 0.49093(15) 0.0411(5) Uani 1 d . . .
C17 C 0.6661(4) 0.8573(3) 0.44752(17) 0.0499(6) Uani 1 d . . .
C18 C 0.7667(4) 0.9719(3) 0.49029(19) 0.0491(7) Uani 1 d . . .
C19 C 0.7824(3) 1.0359(3) 0.58060(17) 0.0409(5) Uani 1 d . . .
C20 C 0.8837(4) 1.1552(3) 0.6294(2) 0.0502(6) Uani 1 d . . .
C21 C 0.8851(4) 1.2070(3) 0.7147(2) 0.0536(6) Uani 1 d . . .
C22 C 0.7833(3) 1.1429(3) 0.75282(18) 0.0446(5) Uani 1 d . . .
C23 C 0.6870(3) 0.9778(2) 0.62366(14) 0.0336(4) Uani 1 d . . .
C24 C 0.5814(3) 0.8573(2) 0.57913(14) 0.0337(4) Uani 1 d . . .
N5 N 0.2250(3) 0.9167(2) 0.72201(14) 0.0472(5) Uani 1 d . . .
O1 O 0.3175(2) 1.00667(18) 0.70518(11) 0.0390(4) Uani 1 d . . .
O2 O 0.3298(2) 0.83896(17) 0.75717(11) 0.0368(4) Uani 1 d . . .
O3 O 0.0679(2) 0.9053(2) 0.70688(14) 0.0540(5) Uani 1 d . . .
N6 N 0.4197(5) 1.4582(4) 0.7900(2) 0.0864(10) Uani 1 d . . .
O4 O 0.4768(6) 1.4896(6) 0.8678(3) 0.1328(17) Uani 1 d . . .
O5 O 0.2655(7) 1.4328(8) 0.7614(4) 0.176(3) Uani 1 d . . .
O6 O 0.5143(9) 1.4459(9) 0.7444(4) 0.247(5) Uani 1 d . . .
O7 O 1.1457(5) 1.4183(4) 0.9134(3) 0.0993(10) Uani 1 d . . .
O8 O -0.0800(4) 0.6556(3) 0.5875(2) 0.0711(7) Uani 1 d . . .
O9 O -0.0974(6) 0.5766(4) 0.4107(3) 0.0943(11) Uani 1 d . . .
O10 O 0.8100(4) 1.4009(3) 0.9221(2) 0.0898(9) Uani 1 d . . .
H1 H 0.423(5) 1.190(4) 0.850(3) 0.059(10) Uiso 1 d . . .
H2 H 0.482(6) 1.293(5) 0.993(3) 0.079(13) Uiso 1 d . . .
H3 H 0.649(4) 1.219(4) 1.086(2) 0.050(9) Uiso 1 d . . .
H5 H 0.850(4) 1.040(3) 1.113(2) 0.043(8) Uiso 1 d . . .
H6 H 0.945(4) 0.838(4) 1.064(2) 0.054(9) Uiso 1 d . . .
H8 H 1.005(5) 0.664(4) 0.932(3) 0.063(10) Uiso 1 d . . .
H9 H 0.938(6) 0.569(5) 0.774(3) 0.089(13) Uiso 1 d . . .
H10 H 0.743(4) 0.688(3) 0.700(2) 0.035(7) Uiso 1 d . . .
H13 H 0.323(5) 0.669(4) 0.624(3) 0.064(10) Uiso 1 d . . .
H14 H 0.299(5) 0.558(4) 0.480(3) 0.065(10) Uiso 1 d . . .
H15 H 0.446(5) 0.629(4) 0.394(3) 0.061(10) Uiso 1 d . . .
H17 H 0.658(4) 0.819(4) 0.391(3) 0.057(9) Uiso 1 d . . .
H18 H 0.813(5) 1.008(4) 0.462(3) 0.060(10) Uiso 1 d . . .
H20 H 0.951(5) 1.198(4) 0.607(3) 0.066(10) Uiso 1 d . . .
H21 H 0.938(4) 1.288(4) 0.750(2) 0.047(8) Uiso 1 d . . .
H22 H 0.772(4) 1.185(3) 0.806(2) 0.038(7) Uiso 1 d . . .
HAW1 H 1.195(3) 1.486(3) 0.9697(19) 0.030(6) Uiso 1 d . . .
HBW1 H 1.200(8) 1.441(6) 0.878(4) 0.11(2) Uiso 1 d . . .
HAW2 H -0.073(5) 0.660(4) 0.545(3) 0.050(11) Uiso 1 d . . .
HBW2 H -0.027(7) 0.719(7) 0.616(4) 0.10(2) Uiso 1 d . . .
HAW3 H -0.147(6) 0.574(5) 0.362(3) 0.077(14) Uiso 1 d . . .
HBW3 H -0.065(6) 0.514(5) 0.393(3) 0.071(15) Uiso 1 d . . .
HAW4 H 0.908(7) 1.433(6) 0.914(4) 0.095(16) Uiso 1 d . . .
HBW4 H 0.695(5) 1.438(4) 0.887(2) 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
Co O2 1.8865(16) . ?
Co O1 1.8940(16) . ?
Co N3 1.935(2) . ?
Co N1 1.936(2) . ?
Co N2 1.9511(19) . ?
Co N4 1.9604(19) . ?
Co N5 2.320(2) . ?
N1 C1 1.330(3) . ?
N1 C12 1.358(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.361(3) . ?
N3 C13 1.335(3) . ?
N3 C24 1.355(3) . ?
N4 C22 1.327(3) . ?
N4 C23 1.365(3) . ?
C1 C2 1.404(4) . ?
C1 H1 0.87(4) . ?
C2 C3 1.359(5) . ?
C2 H2 0.76(5) . ?
C3 C4 1.413(4) . ?
C3 H3 0.78(4) . ?
C4 C12 1.396(3) . ?
C4 C5 1.437(4) . ?
C5 C6 1.356(5) . ?
C5 H5 0.79(4) . ?
C6 C7 1.427(4) . ?
C6 H6 0.85(4) . ?
C7 C11 1.396(3) . ?
C7 C8 1.414(5) . ?
C8 C9 1.354(5) . ?
C8 H8 0.89(4) . ?
C9 C10 1.404(4) . ?
C9 H9 1.06(5) . ?
C10 H10 0.93(3) . ?
C11 C12 1.424(3) . ?
C13 C14 1.401(4) . ?
C13 H13 0.98(4) . ?
C14 C15 1.365(5) . ?
C14 H14 0.87(4) . ?
C15 C16 1.407(4) . ?
C15 H15 0.93(4) . ?
C16 C24 1.404(3) . ?
C16 C17 1.435(4) . ?
C17 C18 1.353(5) . ?
C17 H17 0.89(4) . ?
C18 C19 1.434(4) . ?
C18 H18 0.83(4) . ?
C19 C23 1.396(3) . ?
C19 C20 1.407(4) . ?
C20 C21 1.363(5) . ?
C20 H20 0.90(4) . ?
C21 C22 1.406(4) . ?
C21 H21 0.92(4) . ?
C22 H22 0.90(3) . ?
C23 C24 1.420(3) . ?
N5 O3 1.219(3) . ?
N5 O1 1.318(3) . ?
N5 O2 1.319(3) . ?
N6 O6 1.170(5) . ?
N6 O5 1.211(6) . ?
N6 O4 1.213(5) . ?
O7 HAW1 0.99(3) . ?
O7 HBW1 0.89(6) . ?
O8 HAW2 0.73(4) . ?
O8 HBW2 0.75(6) . ?
O9 HAW3 0.81(5) . ?
O9 HBW3 0.71(5) . ?
O10 HAW4 0.90(6) . ?
O10 HBW4 1.10(4) . ?
