#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100178.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_8100178
loop_
_publ_author_name
'Li, Rong-Sheng'
'Lin, Jian-Li'
'Zheng, Yue-Qing'
_publ_section_title
;
Crystal structure of (carbonato-O,O')bis(1,10-phenanthroline-N,N')
cobalt(II) heptahydrate, [Co(C₁₂H₈N₂)₂CO₃] · 7H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C25 H30 Co N4 O10'
_chemical_formula_weight         605.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.949(2)
_cell_length_b                   26.441(5)
_cell_length_c                   10.578(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2678.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.501
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.40146(3) 0.122394(11) 0.25578(3) 0.02845(11) Uani 1 4 e d . . .
N1 N 0.5035(2) 0.08722(7) 0.43789(18) 0.0325(4) Uani 1 4 e d . . .
N2 N 0.2284(2) 0.09382(7) 0.32139(19) 0.0328(4) Uani 1 4 e d . . .
C1 C 0.6398(3) 0.08330(10) 0.4924(3) 0.0417(6) Uani 1 4 e d . . .
H1 H 0.7008 0.0950 0.4460 0.052 Uiso 1 4 e calc R . .
C2 C 0.6955(3) 0.06223(11) 0.6173(3) 0.0490(7) Uani 1 4 e d . . .
H2 H 0.7917 0.0598 0.6523 0.052 Uiso 1 4 e calc R . .
C3 C 0.6074(3) 0.04538(11) 0.6869(3) 0.0482(7) Uani 1 4 e d . . .
H3 H 0.6433 0.0316 0.7701 0.052 Uiso 1 4 e calc R . .
C4 C 0.4629(3) 0.04890(9) 0.6329(2) 0.0374(6) Uani 1 4 e d . . .
C5 C 0.3626(3) 0.03356(10) 0.7003(3) 0.0481(7) Uani 1 4 e d . . .
H5 H 0.3931 0.0201 0.7844 0.052 Uiso 1 4 e calc R . .
C6 C 0.2246(3) 0.03840(10) 0.6433(3) 0.0480(7) Uani 1 4 e d . . .
H6 H 0.1616 0.0286 0.6895 0.052 Uiso 1 4 e calc R . .
C7 C 0.1727(3) 0.05839(9) 0.5132(3) 0.0389(6) Uani 1 4 e d . . .
C8 C 0.0301(3) 0.06388(11) 0.4486(3) 0.0492(7) Uani 1 4 e d . . .
H8 H -0.0371 0.0546 0.4906 0.052 Uiso 1 4 e calc R . .
C9 C -0.0095(3) 0.08289(11) 0.3234(3) 0.0516(7) Uani 1 4 e d . . .
H9 H -0.1036 0.0860 0.2791 0.052 Uiso 1 4 e calc R . .
C10 C 0.0930(3) 0.09740(10) 0.2637(3) 0.0417(6) Uani 1 4 e d . . .
H10 H 0.0649 0.1103 0.1788 0.052 Uiso 1 4 e calc R . .
C11 C 0.2686(2) 0.07401(8) 0.4449(2) 0.0306(5) Uani 1 4 e d . . .
C12 C 0.4155(2) 0.06978(8) 0.5062(2) 0.0307(5) Uani 1 4 e d . . .
N3 N 0.26970(19) 0.16417(7) 0.09808(18) 0.0306(4) Uani 1 4 e d . . .
N4 N 0.42785(19) 0.19777(7) 0.33095(18) 0.0314(4) Uani 1 4 e d . . .
C13 C 0.1901(3) 0.14687(10) -0.0157(2) 0.0382(6) Uani 1 4 e d . . .
H13 H 0.1868 0.1122 -0.0304 0.052 Uiso 1 4 e calc R . .
C14 C 0.1113(3) 0.17838(11) -0.1139(2) 0.0443(6) Uani 1 4 e d . . .
H14 H 0.0554 0.1648 -0.1915 0.052 Uiso 1 4 e calc R . .
C15 C 0.1173(3) 0.22953(11) -0.0946(3) 0.0453(7) Uani 1 4 e d . . .
H15 H 0.0658 0.2511 -0.1592 0.052 Uiso 1 4 e calc R . .
C16 C 0.2019(3) 0.24941(10) 0.0236(2) 0.0381(6) Uani 1 4 e d . . .
C17 C 0.2189(3) 0.30265(10) 0.0515(3) 0.0487(7) Uani 1 4 e d . . .
H17 H 0.1695 0.3258 -0.0098 0.052 Uiso 1 4 e calc R . .
C18 C 0.3052(3) 0.31948(10) 0.1648(3) 0.0477(7) Uani 1 4 e d . . .
H18 H 0.3157 0.3541 0.1793 0.052 Uiso 1 4 e calc R . .
C19 C 0.3808(3) 0.28540(9) 0.2630(3) 0.0381(6) Uani 1 4 e d . . .
C20 C 0.4708(3) 0.30100(11) 0.3836(3) 0.0469(7) Uani 1 4 e d . . .
H20 H 0.4868 0.3353 0.4014 0.052 Uiso 1 4 e calc R . .
C21 C 0.5345(3) 0.26578(11) 0.4742(3) 0.0478(7) Uani 1 4 e d . . .
H21 H 0.5932 0.2758 0.5546 0.052 Uiso 1 4 e calc R . .
C22 C 0.5103(3) 0.21419(10) 0.4446(2) 0.0392(6) Uani 1 4 e d . . .
H22 H 0.5538 0.1905 0.5073 0.052 Uiso 1 4 e calc R . .
C23 C 0.3637(2) 0.23298(9) 0.2406(2) 0.0303(5) Uani 1 4 e d . . .
C24 C 0.2756(2) 0.21490(9) 0.1180(2) 0.0303(5) Uani 1 4 e d . . .
O1 O 0.58388(19) 0.12939(7) 0.19500(19) 0.0447(4) Uani 1 4 e d . . .
O2 O 0.44103(19) 0.06679(7) 0.13043(18) 0.0430(4) Uani 1 4 e d . . .
O3 O 0.6294(3) 0.07432(8) 0.0524(2) 0.0674(7) Uani 1 4 e d . . .
C25 C 0.5550(3) 0.08937(9) 0.1232(3) 0.0380(6) Uani 1 4 e d . . .
O4 O -0.1040(2) 0.30815(10) 0.0709(2) 0.0724(7) Uani 1 4 e d . . .
O5 O 0.7255(2) 0.30639(9) 0.2393(2) 0.0670(6) Uani 1 4 e d . . .
O6 O 0.9543(2) 0.04225(9) 0.8757(2) 0.0694(7) Uani 1 4 e d . . .
O7 O -0.0578(2) 0.20429(8) 0.1355(2) 0.0577(5) Uani 1 4 e d . . .
O8 O 0.7743(2) 0.20023(8) 0.3020(2) 0.0593(6) Uani 1 4 e d . . .
O9 O 0.8135(2) 0.12758(7) -0.0404(2) 0.0573(5) Uani 1 4 e d . . .
O10 O 0.23164(19) 0.00899(7) -0.01036(19) 0.0483(5) Uani 1 4 e d . . .
H4A H -0.1626 0.3178 0.1103 0.183 Uiso 1 4 e d . . .
H4B H -0.1493 0.3089 -0.0105 0.082 Uiso 1 4 e d . . .
H5A H 0.7419 0.3275 0.3050 0.105 Uiso 1 4 e d . . .
H5B H 0.7336 0.2809 0.2693 0.098 Uiso 1 4 e d . . .
H6A H 0.9069 0.0215 0.9012 0.117 Uiso 1 4 e d . . .
H6B H 1.0337 0.0291 0.9056 0.096 Uiso 1 4 e d . . .
H7A H -0.0849 0.2344 0.1035 0.118 Uiso 1 4 e d . . .
H7B H -0.1001 0.1848 0.0723 0.068 Uiso 1 4 e d . . .
H8A H 0.7189 0.1786 0.2695 0.074 Uiso 1 4 e d . . .
H8B H 0.8330 0.1937 0.2624 0.154 Uiso 1 4 e d . . .
H9A H 0.7490 0.1118 -0.0125 0.071 Uiso 1 4 e d . . .
H9B H 0.8607 0.1052 -0.0628 0.064 Uiso 1 4 e d . . .
H10A H 0.3015 0.0295 0.0285 0.076 Uiso 1 4 e d . . .
H10B H 0.2710 -0.0144 -0.0367 0.055 Uiso 1 4 e 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 2.0876(18) . ?
Co O1 2.0913(18) . ?
Co N3 2.1299(19) . ?
Co N1 2.132(2) . ?
Co N4 2.135(2) . ?
Co N2 2.160(2) . ?
Co C25 2.495(3) . ?
N1 C1 1.327(3) . ?
N1 C12 1.358(3) . ?
N2 C10 1.323(3) . ?
N2 C11 1.363(3) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.407(3) . ?
C4 C5 1.434(4) . ?
C5 C6 1.347(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(4) . ?
C6 H6 0.9300 . ?
C7 C11 1.406(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.434(3) . ?
N3 C13 1.329(3) . ?
N3 C24 1.357(3) . ?
N4 C22 1.331(3) . ?
N4 C23 1.362(3) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(4) . ?
C15 H15 0.9300 . ?
C16 C24 1.404(3) . ?
C16 C17 1.439(4) . ?
C17 C18 1.347(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.426(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(4) . ?
C19 C23 1.409(3) . ?
C20 C21 1.363(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.406(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.437(3) . ?
O1 C25 1.288(3) . ?
O2 C25 1.302(3) . ?
O3 C25 1.251(3) . ?
O4 H4A 0.8425 . ?
O4 H4B 0.8569 . ?
O5 H5A 0.8722 . ?
O5 H5B 0.7406 . ?
O6 H6A 0.8159 . ?
O6 H6B 0.8427 . ?
O7 H7A 0.8784 . ?
O7 H7B 0.8572 . ?
O8 H8A 0.8031 . ?
O8 H8B 0.8240 . ?
O9 H9A 0.8808 . ?
O9 H9B 0.8293 . ?
O10 H10A 0.8886 . ?
O10 H10B 0.8211 . ?
