#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300441.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_4300441
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051286h
_journal_year                    2006
_chemical_formula_moiety         'C18 H22 Co2 N6 O8.50 P2'
_chemical_formula_sum            'C18 H22 Co2 N6 O8.5 P2'
_chemical_formula_weight         638.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.245(4)
_cell_length_b                   11.8501(16)
_cell_length_c                   17.263(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4626.3(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.833
_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 2/c'
_cod_original_formula_sum        'C18 H22 Co2 N6 O8.50 P2'
_cod_database_code               4300441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71458(3) 0.86530(6) 0.43953(6) 0.0116(2) Uani 1 1 d . . .
Co2 Co 0.79862(3) 1.11441(6) 0.53897(6) 0.0143(2) Uani 1 1 d . . .
P1 P 0.65355(6) 0.62073(12) 0.33860(11) 0.0121(3) Uani 1 1 d . . .
H1 H 0.660(2) 0.631(4) 0.265(4) 0.002(13) Uiso 1 1 d . . .
P2 P 0.66834(7) 1.13537(14) 0.39467(13) 0.0245(4) Uani 1 1 d . . .
H2 H 0.655(3) 1.151(5) 0.465(4) 0.020(16) Uiso 1 1 d . . .
O7 O 0.63703(16) 0.8824(3) 0.2941(3) 0.0154(9) Uani 1 1 d D . .
H7A H 0.6208 0.8319 0.3027 0.019 Uiso 1 1 d RD . .
H7B H 0.6298 0.9498 0.2795 0.019 Uiso 1 1 d RD . .
O1 O 0.70619(15) 0.6854(3) 0.4235(3) 0.0131(9) Uani 1 1 d . . .
O4 O 0.71941(16) 1.0504(3) 0.4461(3) 0.0177(9) Uani 1 1 d . . .
O2 O 0.59497(17) 0.6751(4) 0.2989(3) 0.0239(10) Uani 1 1 d . . .
O5 O 0.6938(2) 1.2489(4) 0.3917(3) 0.0269(10) Uani 1 1 d . . .
O3 O 0.65533(19) 0.4974(4) 0.3624(3) 0.0319(12) Uani 1 1 d . . .
O1W O 0.5000 0.5202(5) 0.2500 0.0237(14) Uani 1 2 d SD . .
H5 H 0.5290 0.5590 0.2675 0.028 Uiso 1 1 d RD . .
O2W O 0.5000 0.8153(5) 0.2500 0.0322(16) Uani 1 2 d SD . .
H3 H 0.5228 0.7616 0.2673 0.039 Uiso 1 1 d RD . .
O6 O 0.6147(2) 1.0953(4) 0.3026(4) 0.0420(14) Uani 1 1 d . . .
O3W O 0.5000 1.1924(7) 0.2500 0.0455(19) Uani 1 2 d S . .
N1 N 0.7661(2) 0.8776(4) 0.3886(3) 0.0122(10) Uani 1 1 d . . .
N2 N 0.8426(2) 0.8806(4) 0.3840(4) 0.0163(11) Uani 1 1 d . . .
N21 N 0.6698(2) 0.8838(4) 0.5036(4) 0.0147(10) Uani 1 1 d . . .
N22 N 0.6047(2) 0.9277(4) 0.5297(4) 0.0169(11) Uani 1 1 d . . .
N42 N 1.0768(2) 0.8326(4) 0.5084(4) 0.0161(11) Uani 1 1 d . . .
N41 N 1.1558(2) 0.8585(4) 0.5136(4) 0.0175(11) Uani 1 1 d . . .
C6 C 0.9136(2) 0.8647(5) 0.3483(4) 0.0163(13) Uani 1 1 d . . .
H6A H 0.8820 0.8707 0.2814 0.020 Uiso 1 1 calc R . .
C26 C 0.6568(2) 0.9091(5) 0.6177(4) 0.0177(13) Uani 1 1 d . . .
H26A H 0.6638 0.9133 0.6787 0.021 Uiso 1 1 calc R . .
C11 C 0.8240(2) 0.8675(5) 0.4396(4) 0.0140(12) Uani 1 1 d . . .
H11A H 0.8495 0.8529 0.5072 0.017 Uiso 1 1 calc R . .
C1 C 0.9026(2) 0.8685(5) 0.4165(4) 0.0141(12) Uani 1 1 d . . .
C5 C 0.9718(3) 0.8519(5) 0.3790(4) 0.0184(13) Uani 1 1 d . . .
H5A H 0.9801 0.8482 0.3333 0.022 Uiso 1 1 calc R . .
C12 C 0.7468(3) 0.8966(6) 0.2959(5) 0.0225(14) Uani 1 1 d . . .
H12A H 0.7066 0.9074 0.2422 0.027 Uiso 1 1 calc R . .
C25 C 0.6972(3) 0.8833(5) 0.6015(4) 0.0187(13) Uani 1 1 d . . .
H25A H 0.7378 0.8674 0.6501 0.022 Uiso 1 1 calc R . .
C21 C 0.5503(2) 0.9636(5) 0.5133(4) 0.0170(13) Uani 1 1 d . . .
C23 C 0.5392(3) 0.9294(5) 0.5766(5) 0.0190(13) Uani 1 1 d . . .
H23A H 0.5662 0.8811 0.6292 0.023 Uiso 1 1 calc R . .
C22 C 0.5122(3) 1.0339(5) 0.4368(4) 0.0189(13) Uani 1 1 d . . .
H22A H 0.5208 1.0570 0.3937 0.023 Uiso 1 1 calc R . .
C24 C 0.6135(3) 0.9109(5) 0.4615(5) 0.0163(13) Uani 1 1 d . . .
H24A H 0.5839 0.9175 0.3937 0.020 Uiso 1 1 calc R . .
C13 C 0.7931(3) 0.8979(6) 0.2910(4) 0.0216(14) Uani 1 1 d . . .
H13A H 0.7915 0.9085 0.2349 0.026 Uiso 1 1 calc R . .
C4 C 1.0165(2) 0.8447(5) 0.4761(4) 0.0153(13) Uani 1 1 d . . .
C3 C 1.0058(3) 0.8468(5) 0.5441(4) 0.0193(14) Uani 1 1 d . . .
H3A H 1.0374 0.8396 0.6110 0.023 Uiso 1 1 calc R . .
C2 C 0.9479(2) 0.8598(5) 0.5132(4) 0.0168(13) Uani 1 1 d . . .
H2A H 0.9398 0.8626 0.5592 0.020 Uiso 1 1 calc R . .
C41 C 1.0976(2) 0.8777(5) 0.4628(4) 0.0155(13) Uani 1 1 d . . .
H41A H 1.0744 0.9174 0.4032 0.019 Uiso 1 1 calc R . .
C43 C 1.1222(3) 0.7812(6) 0.5909(5) 0.0251(15) Uani 1 1 d . . .
H43A H 1.1203 0.7425 0.6372 0.030 Uiso 1 1 calc R . .
C42 C 1.1707(3) 0.7965(6) 0.5936(5) 0.0246(15) Uani 1 1 d . . .
H42A H 1.2092 0.7689 0.6427 0.029 Uiso 1 1 calc R . .
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 N1 2.109(4) . ?
Co1 N21 2.133(5) . ?
Co1 O7 2.133(4) . ?
Co1 O1 2.144(4) . ?
Co1 O1 2.149(4) 7_666 ?
Co1 O4 2.196(4) . ?
Co2 O3 1.922(5) 7_666 ?
Co2 O5 1.949(4) 7_676 ?
Co2 O4 1.963(4) . ?
Co2 N41 1.998(5) 5_776 ?
P1 O2 1.505(4) . ?
P1 O3 1.511(5) . ?
P1 O1 1.528(4) . ?
P1 H1 1.40(5) . ?
P2 O6 1.470(5) . ?
P2 O4 1.533(4) . ?
P2 O5 1.541(5) . ?
P2 H2 1.47(6) . ?
O7 H7A 0.8194 . ?
O7 H7B 0.8259 . ?
O1 Co1 2.149(4) 7_666 ?
O5 Co2 1.949(4) 7_676 ?
O3 Co2 1.922(5) 7_666 ?
O1W H5 0.8232 . ?
O2W H3 0.8244 . ?
N1 C11 1.317(7) . ?
N1 C12 1.365(8) . ?
N2 C11 1.352(7) . ?
N2 C13 1.374(8) . ?
N2 C1 1.437(7) . ?
N21 C24 1.331(7) . ?
N21 C25 1.374(8) . ?
N22 C24 1.355(7) . ?
N22 C26 1.358(8) . ?
N22 C21 1.450(7) . ?
N42 C41 1.343(7) . ?
N42 C43 1.362(8) . ?
N42 C4 1.447(7) . ?
N41 C41 1.339(7) . ?
N41 C42 1.387(8) . ?
N41 Co2 1.998(5) 5_776 ?
C6 C1 1.387(8) . ?
C6 C5 1.399(8) . ?
C6 H6A 0.9500 . ?
C26 C25 1.362(8) . ?
C26 H26A 0.9500 . ?
C11 H11A 0.9500 . ?
C1 C2 1.370(8) . ?
C5 C4 1.370(9) . ?
C5 H5A 0.9500 . ?
C12 C13 1.359(8) . ?
C12 H12A 0.9500 . ?
C25 H25A 0.9500 . ?
C21 C23 1.367(8) . ?
C21 C22 1.376(8) . ?
C23 C22 1.398(8) 5_676 ?
C23 H23A 0.9500 . ?
C22 C23 1.398(8) 5_676 ?
C22 H22A 0.9500 . ?
C24 H24A 0.9500 . ?
C13 H13A 0.9500 . ?
C4 C3 1.377(8) . ?
C3 C2 1.392(8) . ?
C3 H3A 0.9500 . ?
C2 H2A 0.9500 . ?
C41 H41A 0.9500 . ?
C43 C42 1.355(8) . ?
C43 H43A 0.9500 . ?
C42 H42A 0.9500 . ?
