#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100198.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_8100198
loop_
_publ_author_name
'Du, Miao'
'Zhao, Xiao-Jun'
'Cai, Hua'
_publ_section_title
;
Crystal structure of tris(2,2'-bipyridine)cobalt(III) triperchlorate 
dihydrate, [Co(C₁₀H₈N₂)₃](ClO₄)₃ · 2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              463
_journal_page_last               465
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         '[Co(bipy)~3~](ClO~4~)~3~ &#x00B7; 2H~2~O'
_chemical_formula_sum            'C30 H28 Cl3 Co N6 O14'
_chemical_formula_weight         861.86
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.391(4)
_cell_length_b                   30.391(4)
_cell_length_c                   20.748(5)
_cell_measurement_temperature    293(2)
_cell_volume                     16596(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.552
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               8100198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Co1 Co 0.920539(4) 0.477207(4) 0.918261(6) 0.05338(3) Uani 1 18 b d . . .
N1 N 0.97122(2) 0.51257(2) 0.85264(3) 0.0556(2) Uani 1 18 b d . . .
N2 N 0.87363(2) 0.45589(2) 0.84611(3) 0.0564(3) Uani 1 18 b d . . .
N3 N 0.93422(3) 0.42185(2) 0.90826(4) 0.0594(3) Uani 1 18 b d . . .
N4 N 0.97027(3) 0.49847(3) 0.98633(3) 0.0583(3) Uani 1 18 b d . . .
N5 N 0.86618(2) 0.44337(3) 0.98047(4) 0.0610(3) Uani 1 18 b d . . .
N6 N 0.90779(2) 0.53219(3) 0.93133(4) 0.0624(3) Uani 1 18 b d . . .
C1 C 1.02132(3) 0.54022(3) 0.86077(5) 0.0637(3) Uani 1 18 b d . . .
H1 H 1.0347 0.5440 0.9021 0.076 Uiso 1 18 b calc R . .
C2 C 1.05453(4) 0.56378(3) 0.80905(5) 0.0769(4) Uani 1 18 b d . . .
H2 H 1.0893 0.5842 0.8160 0.092 Uiso 1 18 b calc R . .
C3 C 1.03535(4) 0.55632(3) 0.74927(5) 0.0796(4) Uani 1 18 b d . . .
H3 H 1.0570 0.5709 0.7143 0.096 Uiso 1 18 b calc R . .
C4 C 0.98396(4) 0.52724(3) 0.73957(5) 0.0770(4) Uani 1 18 b d . . .
H4 H 0.9708 0.5218 0.6980 0.092 Uiso 1 18 b calc R . .
C5 C 0.95215(3) 0.50624(3) 0.79124(5) 0.0586(3) Uani 1 18 b d . . .
C6 C 0.89628(3) 0.47573(3) 0.78841(4) 0.0563(3) Uani 1 18 b d . . .
C7 C 0.86757(4) 0.46563(4) 0.73444(5) 0.0844(4) Uani 1 18 b d . . .
H7 H 0.8833 0.4786 0.6950 0.101 Uiso 1 18 b calc R . .
C8 C 0.81587(4) 0.43673(4) 0.73731(5) 0.0940(5) Uani 1 18 b d . . .
H8 H 0.7964 0.4315 0.7005 0.113 Uiso 1 18 b calc R . .
C9 C 0.79375(4) 0.41626(4) 0.79252(6) 0.0871(5) Uani 1 18 b d . . .
H9 H 0.7588 0.3944 0.7943 0.104 Uiso 1 18 b calc R . .
C10 C 0.82361(4) 0.42776(3) 0.84922(5) 0.0751(4) Uani 1 18 b d . . .
H10 H 0.8079 0.4154 0.8888 0.090 Uiso 1 18 b calc R . .
C11 C 0.91373(3) 0.38442(3) 0.86613(5) 0.0648(4) Uani 1 18 b d . . .
H11 H 0.8880 0.3824 0.8398 0.078 Uiso 1 18 b calc R . .
C12 C 0.92794(4) 0.34758(3) 0.85835(6) 0.0869(4) Uani 1 18 b d . . .
H12 H 0.9116 0.3211 0.8290 0.104 Uiso 1 18 b calc R . .
C13 C 0.96810(4) 0.35247(4) 0.89701(7) 0.1008(5) Uani 1 18 b d . . .
H13 H 0.9808 0.3305 0.8921 0.121 Uiso 1 18 b calc R . .
C14 C 0.98809(4) 0.39060(4) 0.94227(7) 0.0969(5) Uani 1 18 b d . . .
H14 H 1.0127 0.3925 0.9706 0.116 Uiso 1 18 b calc R . .
C15 C 0.97266(3) 0.42622(3) 0.94689(5) 0.0680(4) Uani 1 18 b d . . .
C16 C 0.99264(3) 0.46907(3) 0.99126(5) 0.0640(3) Uani 1 18 b d . . .
C17 C 1.03233(4) 0.48183(4) 1.03399(6) 0.0943(5) Uani 1 18 b d . . .
H17 H 1.0474 0.4617 1.0367 0.113 Uiso 1 18 b calc R . .
C18 C 1.04916(5) 0.52354(5) 1.07185(6) 0.1004(5) Uani 1 18 b d . . .
H18 H 1.0764 0.5330 1.0997 0.120 Uiso 1 18 b calc R . .
C19 C 1.02524(4) 0.55141(5) 1.06821(6) 0.0965(5) Uani 1 18 b d . . .
H19 H 1.0353 0.5795 1.0948 0.116 Uiso 1 18 b calc R . .
C20 C 0.98630(4) 0.53769(4) 1.02507(5) 0.0745(4) Uani 1 18 b d . . .
H20 H 0.9705 0.5571 1.0232 0.089 Uiso 1 18 b calc R . .
C21 C 0.84809(4) 0.39669(4) 1.00357(5) 0.0752(4) Uani 1 18 b d . . .
H21 H 0.8650 0.3792 0.9933 0.090 Uiso 1 18 b calc R . .
C22 C 0.80565(4) 0.37312(5) 1.04185(6) 0.0964(5) Uani 1 18 b d . . .
H22 H 0.7929 0.3399 1.0562 0.116 Uiso 1 18 b calc R . .
C23 C 0.78287(4) 0.40100(5) 1.05793(6) 0.1070(6) Uani 1 18 b d . . .
H23 H 0.7543 0.3865 1.0843 0.128 Uiso 1 18 b calc R . .
C24 C 0.80112(4) 0.44918(4) 1.03618(5) 0.0852(4) Uani 1 18 b d . . .
H24 H 0.7850 0.4675 1.0464 0.102 Uiso 1 18 b calc R . .
C25 C 0.84397(3) 0.47009(4) 0.99868(4) 0.0676(4) Uani 1 18 b d . . .
C26 C 0.86956(3) 0.52276(3) 0.97119(5) 0.0654(3) Uani 1 18 b d . . .
C27 C 0.85594(3) 0.55861(4) 0.98626(6) 0.0923(4) Uani 1 18 b d . . .
H27 H 0.8294 0.5509 1.0147 0.111 Uiso 1 18 b calc R . .
C28 C 0.88247(4) 0.60599(4) 0.95828(7) 0.1009(5) Uani 1 18 b d . . .
H28 H 0.8736 0.6305 0.9675 0.121 Uiso 1 18 b calc R . .
C29 C 0.92287(4) 0.61738(4) 0.91582(7) 0.0909(5) Uani 1 18 b d . . .
H29 H 0.9416 0.6491 0.8966 0.109 Uiso 1 18 b calc R . .
C30 C 0.93293(3) 0.57899(3) 0.90452(5) 0.0770(4) Uani 1 18 b d . . .
H30 H 0.9592 0.5856 0.8761 0.092 Uiso 1 18 b calc R . .
Cl1 Cl 0.912057(10) 0.533355(10) 0.170329(15) 0.09522(12) Uani 1 18 b d D . .
Cl2 Cl 0.928273(10) 0.344114(10) 0.114780(15) 0.09431(12) Uani 1 18 b d D . .
Cl3 Cl 0.756588(10) 0.484044(10) 0.376316(17) 0.10366(13) Uani 1 18 b d D . .
O1 O 0.90018(4) 0.48997(3) 0.13081(4) 0.1496(5) Uani 1 18 b d DU . .
O2 O 0.87077(3) 0.52873(5) 0.20765(7) 0.2670(10) Uani 1 18 b d D . .
O3 O 0.93741(5) 0.57741(3) 0.13170(5) 0.1970(6) Uani 1 18 b d D . .
O4 O 0.94841(3) 0.53377(3) 0.21642(4) 0.1471(5) Uani 1 18 b d D . .
O5 O 0.93123(4) 0.39178(3) 0.10026(5) 0.1604(6) Uani 1 18 b d D A .
O6 O 0.93052(7) 0.32056(5) 0.05595(6) 0.2409(15) Uani 0.4401(11) 18 b d PD A 1
O7 O 0.88036(5) 0.31179(9) 0.14566(9) 0.286(2) Uani 0.4401(11) 18 b d PD A 1
O8 O 0.96977(4) 0.35248(9) 0.15574(8) 0.648(3) Uani 0.4401(11) 18 b d PD A 1
O6' O 0.88017(5) 0.30481(7) 0.09053(10) 0.300(2) Uani 0.5599(11) 18 b d PD A 2
O7' O 0.92995(5) 0.33823(5) 0.18319(4) 0.1227(7) Uani 0.5599(11) 18 b d PD A 2
O8' O 0.96968(4) 0.34320(6) 0.08387(9) 0.4143(17) Uani 0.5599(11) 18 b d PD A 2
O9 O 0.74342(6) 0.44488(4) 0.32872(6) 0.1732(11) Uani 0.5332(9) 18 b d PD B 3
O10 O 0.75112(5) 0.52354(4) 0.34598(8) 0.1842(12) Uani 0.5332(9) 18 b d PD B 3
O11 O 0.80705(3) 0.50272(6) 0.39818(8) 0.1393(9) Uani 0.5332(9) 18 b d PD B 3
O12 O 0.72129(5) 0.46298(8) 0.42840(6) 0.2231(14) Uani 0.5332(9) 18 b d PD B 3
O9' O 0.79887(5) 0.50927(8) 0.33238(7) 0.1834(14) Uani 0.4668(9) 18 b d PD B 4
O10' O 0.72545(4) 0.50692(4) 0.37075(14) 0.2266(19) Uani 0.4668(9) 18 b d PD B
4
O11' O 0.77841(7) 0.49396(8) 0.44034(5) 0.1956(17) Uani 0.4668(9) 18 b d PD B 4
O12' O 0.72911(8) 0.43122(4) 0.36466(11) 0.1783(15) Uani 0.4668(9) 18 b d PD B
4
O13 O 0.77823(4) 0.24638(5) 0.10323(6) 0.1720(7) Uani 1 18 b d . . .
O14 O 0.76558(6) 0.47316(7) 0.19718(7) 0.2179(9) Uani 1 18 b 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
Co1 N6 1.9138(9) . yes
Co1 N4 1.9286(8) . yes
Co1 N1 1.9303(7) . yes
Co1 N3 1.9354(9) . yes
Co1 N5 1.9374(7) . yes
Co1 N2 1.9415(7) . yes
N1 C1 1.3315(11) . ?
N1 C5 1.3726(12) . ?
N2 C10 1.3214(11) . ?
N2 C6 1.3623(10) . ?
N3 C11 1.3180(11) . ?
N3 C15 1.3673(13) . ?
N4 C20 1.3127(13) . ?
N4 C16 1.3706(16) . ?
N5 C21 1.3284(13) . ?
N5 C25 1.3437(15) . ?
N6 C26 1.3354(12) . ?
N6 C30 1.3527(12) . ?
C1 C2 1.4002(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.3406(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.3715(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.3690(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.4738(11) . ?
C6 C7 1.3571(14) . ?
C7 C8 1.3652(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.3163(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.4185(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3964(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.4050(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.3747(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.3818(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.4564(14) . ?
C16 C17 1.3869(15) . ?
C17 C18 1.3554(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3718(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.3725(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.3576(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.3703(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.4993(13) . ?
C26 C27 1.3809(18) . ?
C27 C28 1.3783(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.4064(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.3660(18) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 O3 1.4132(9) . ?
Cl1 O2 1.4204(13) . ?
Cl1 O1 1.4371(10) . ?
Cl1 O4 1.4565(11) . ?
Cl2 O8' 1.4250(16) . ?
Cl2 O6 1.4339(15) . ?
Cl2 O8 1.4342(16) . ?
Cl2 O7' 1.4347(11) . ?
Cl2 O7 1.4372(14) . ?
Cl2 O5 1.4376(10) . ?
Cl2 O6' 1.4390(14) . ?
Cl3 O12' 1.4117(11) . ?
Cl3 O11 1.4176(11) . ?
Cl3 O12 1.4288(13) . ?
Cl3 O10' 1.4318(15) . ?
Cl3 O10 1.4365(15) . ?
Cl3 O9 1.4407(13) . ?
Cl3 O9' 1.4439(13) . ?
Cl3 O11' 1.4475(13) . ?
