#------------------------------------------------------------------------------
#$Date: 2018-08-26 02:45:43 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300759.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_4300759
loop_
_publ_author_name
'Zhou, Xiangting'
'Day, Anthony I.'
'Edwards, Alison J.'
'Willis, Anthony C.'
'Jackson, W. Gregory'
_publ_section_title
;
 Facile C--H Bond Activation: Synthesis of the N4C Donor Set Pentadentate
 Ligand 1,4-Bis(2-pyridylmethyl)-1,4-diazacyclononane (dmpdacn) and a
 Structural Study of Its Alkyl--Cobalt(III) Complex
 [Co(dmpdacn-C)(OH2)](ClO4)2·H2O and Its Hydroxylated Derivative
 [Co(dmpdacnOH-O)Cl](ClO4)2·C3H6O
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              452
_journal_page_last               460
_journal_paper_doi               10.1021/ic040081q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C19 H27 Co N4 O 2+, 2(Cl O4 -), H2 O'
_chemical_formula_sum            'C19 H29 Cl2 Co N4 O10'
_chemical_formula_weight         603.30
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.4631(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1169(2)
_cell_length_b                   25.5635(6)
_cell_length_c                   11.4461(2)
_cell_measurement_temperature    295
_cell_volume                     2530.32(9)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.584
_cod_duplicate_entry             4308356
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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      'C c'
_cod_original_formula_sum        ' C19 H29 Cl2 Co N4 O10 '
_cod_database_code               4300759
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
Co1 co 0.50239(14) 0.366690(13) 0.50015(12) 0.0394 1.0000 Uani
Cl1 cl 0.96636(17) 0.52483(3) 0.50895(13) 0.0603 1.0000 Uani
Cl2 cl 0.91883(18) 0.24300(4) 0.51086(15) 0.0713 1.0000 Uani
O1 o 0.9465(5) 0.41179(12) 0.7098(3) 0.0861 1.0000 Uani
O2 o 1.0832(5) 0.55001(17) 0.4731(5) 0.1222 1.0000 Uani
O3 o 0.8196(6) 0.5412(2) 0.4290(5) 0.1342 0.896(8) Uani
O4 o 0.9797(6) 0.46985(13) 0.5061(6) 0.1106 0.896(8) Uani
O5 o 0.9707(7) 0.5421(3) 0.6268(5) 0.1365 0.896(8) Uani
O6 o 1.0720(5) 0.2378(3) 0.5811(8) 0.1942 1.0000 Uani
O7 o 0.8616(7) 0.19761(17) 0.4374(4) 0.1323 1.0000 Uani
O8 o 0.8880(6) 0.28805(18) 0.4339(5) 0.1442 1.0000 Uani
O9 o 0.8263(5) 0.24578(17) 0.5903(3) 0.1022 1.0000 Uani
O10 o 0.7096(3) 0.3488(1) 0.6099(2) 0.0556 1.0000 Uani
O13 o 1.060(3) 0.4880(12) 0.594(3) 0.097(9) 0.104(8) Uiso
O14 o 0.877(3) 0.4994(12) 0.400(2) 0.097(9) 0.104(8) Uiso
O15 o 0.889(3) 0.558(1) 0.565(3) 0.097(9) 0.104(8) Uiso
N4 n 0.4128(4) 0.35603(12) 0.6320(3) 0.0594 1.0000 Uani
N7 n 0.4731(3) 0.28662(9) 0.4789(2) 0.0452 1.0000 Uani
N10 n 0.2992(3) 0.3855(1) 0.3934(3) 0.0479 1.0000 Uani
N13 n 0.5621(3) 0.3793(1) 0.3550(3) 0.0433 1.0000 Uani
C1 c 0.5305(5) 0.44083(13) 0.5485(3) 0.0585 1.0000 Uani
C2 c 0.4876(6) 0.44751(16) 0.6682(4) 0.0770 1.0000 Uani
C3 c 0.4859(6) 0.39496(17) 0.7300(3) 0.0762 1.0000 Uani
C5 c 0.4482(6) 0.30116(15) 0.6792(4) 0.0701 1.0000 Uani
C6 c 0.4414(4) 0.26464(13) 0.5753(4) 0.0567 1.0000 Uani
C8 c 0.4295(5) 0.47196(13) 0.4398(4) 0.0637 1.0000 Uani
C9 c 0.2731(4) 0.44429(14) 0.3937(4) 0.0638 1.0000 Uani
C11 c 0.2899(4) 0.36734(13) 0.2679(3) 0.0511 1.0000 Uani
C12 c 0.4405(4) 0.38065(11) 0.2497(3) 0.0458 1.0000 Uani
C14 c 0.2408(5) 0.36443(18) 0.5809(4) 0.0752 1.0000 Uani
C15 c 0.1875(4) 0.35726(16) 0.4424(4) 0.0648 1.0000 Uani
C16 c 0.4147(5) 0.21177(16) 0.5805(5) 0.0778 1.0000 Uani
C17 c 0.4255(6) 0.18006(15) 0.4864(5) 0.0891 1.0000 Uani
C18 c 0.4630(5) 0.20193(15) 0.3898(4) 0.0781 1.0000 Uani
C19 c 0.4847(4) 0.25513(13) 0.3883(3) 0.0553 1.0000 Uani
C20 c 0.4603(5) 0.39327(14) 0.1376(3) 0.0613 1.0000 Uani
C21 c 0.6071(5) 0.40480(16) 0.1343(4) 0.0724 1.0000 Uani
C22 c 0.7293(5) 0.40399(16) 0.2417(4) 0.0684 1.0000 Uani
C23 c 0.7036(4) 0.39098(13) 0.3501(3) 0.0533 1.0000 Uani
H1 h 0.764(3) 0.3749(12) 0.627(3) 0.0670 1.0000 Uiso
H2 h 0.754(3) 0.3283(14) 0.578(3) 0.0670 1.0000 Uiso
H3 h 0.957(6) 0.4301(18) 0.654(4) 0.1030 1.0000 Uiso
H4 h 0.899(7) 0.4304(19) 0.747(5) 0.1030 1.0000 Uiso
H11 h 0.6391(5) 0.45370(13) 0.5674(3) 0.0690 1.0000 Uiso
H21 h 0.5655(6) 0.47080(16) 0.7261(4) 0.0934 1.0000 Uiso
H22 h 0.3828(6) 0.46380(16) 0.6476(4) 0.0934 1.0000 Uiso
H31 h 0.4247(6) 0.39771(17) 0.7884(3) 0.0942 1.0000 Uiso
H32 h 0.5940(6) 0.38395(17) 0.7760(3) 0.0942 1.0000 Uiso
H51 h 0.5541(6) 0.30003(15) 0.7409(4) 0.0892 1.0000 Uiso
H52 h 0.3706(6) 0.28998(15) 0.7194(4) 0.0892 1.0000 Uiso
H81 h 0.4157(5) 0.50841(13) 0.4662(4) 0.0757 1.0000 Uiso
H82 h 0.4783(5) 0.47314(13) 0.3729(4) 0.0757 1.0000 Uiso
H91 h 0.2111(4) 0.45272(14) 0.4494(4) 0.0767 1.0000 Uiso
H92 h 0.2161(4) 0.45633(14) 0.3082(4) 0.0767 1.0000 Uiso
H111 h 0.2033(4) 0.38549(13) 0.2047(3) 0.0587 1.0000 Uiso
H112 h 0.2726(4) 0.32868(13) 0.2611(3) 0.0587 1.0000 Uiso
H141 h 0.2153(5) 0.40069(18) 0.6010(4) 0.0975 1.0000 Uiso
H142 h 0.1868(5) 0.33852(18) 0.6185(4) 0.0975 1.0000 Uiso
H151 h 0.0814(4) 0.37216(16) 0.4056(4) 0.0807 1.0000 Uiso
H152 h 0.1862(4) 0.31922(16) 0.4218(4) 0.0807 1.0000 Uiso
H161 h 0.3879(5) 0.19664(16) 0.6517(5) 0.0926 1.0000 Uiso
H171 h 0.4062(6) 0.14160(15) 0.4882(5) 0.0995 1.0000 Uiso
H181 h 0.4743(5) 0.17946(15) 0.3217(4) 0.0853 1.0000 Uiso
H191 h 0.5100(4) 0.27096(13) 0.3171(3) 0.0624 1.0000 Uiso
H201 h 0.3698(5) 0.39400(14) 0.0605(3) 0.0729 1.0000 Uiso
H211 h 0.6241(5) 0.41364(16) 0.0544(4) 0.0924 1.0000 Uiso
H221 h 0.8359(5) 0.41277(16) 0.2410(4) 0.0876 1.0000 Uiso
H231 h 0.7932(4) 0.39023(13) 0.4279(3) 0.0659 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O10 . 1.963(2) yes
Co1 . N4 . 1.949(3) yes
Co1 . N7 . 2.069(2) yes
Co1 . N10 . 1.930(3) yes
Co1 . N13 . 1.932(3) yes
Co1 . C1 . 1.968(3) yes
Cl1 . O2 . 1.412(4) yes
Cl1 . O3 . 1.424(4) yes
Cl1 . O4 . 1.412(3) yes
Cl1 . O5 . 1.408(4) yes
Cl1 . O13 . 1.427(18) yes
Cl1 . O14 . 1.413(18) yes
Cl1 . O15 . 1.374(18) yes
Cl2 . O6 . 1.379(5) yes
Cl2 . O7 . 1.431(4) yes
Cl2 . O8 . 1.423(4) yes
Cl2 . O9 . 1.424(4) yes
O1 . H3 . 0.83(4) no
O1 . H4 . 0.84(4) no
O10 . H1 . 0.82(3) no
O10 . H2 . 0.81(3) no
N4 . C3 . 1.490(5) yes
N4 . C5 . 1.501(5) yes
N4 . C14 . 1.506(5) yes
N7 . C6 . 1.348(4) yes
N7 . C19 . 1.344(4) yes
N10 . C9 . 1.521(4) yes
N10 . C11 . 1.486(4) yes
N10 . C15 . 1.495(4) yes
N13 . C12 . 1.355(4) yes
N13 . C23 . 1.343(4) yes
C1 . C2 . 1.549(5) yes
C1 . C8 . 1.518(5) yes
C1 . H11 . 1.000 no
C2 . C3 . 1.521(6) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C5 . C6 . 1.498(5) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . C16 . 1.378(5) yes
C8 . C9 . 1.528(6) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C11 . C12 . 1.492(5) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . C20 . 1.390(4) yes
C14 . C15 . 1.515(6) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C16 . C17 . 1.377(7) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.375(7) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.375(5) yes
C18 . H181 . 1.000 no
C19 . H191 . 1.000 no
C20 . C21 . 1.382(6) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.373(6) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.375(5) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
