#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/04/4300439.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_4300439
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051286h
_journal_year                    2006
_chemical_formula_moiety         'C22 H21 Co N4 O4 P'
_chemical_formula_sum            'C22 H21 Co N4 O4 P'
_chemical_formula_weight         495.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.871(8)
_cell_angle_beta                 78.973(8)
_cell_angle_gamma                86.705(8)
_cell_formula_units_Z            2
_cell_length_a                   10.1338(10)
_cell_length_b                   10.5093(10)
_cell_length_c                   11.1176(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1104.46(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.489
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300439
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59526(3) 0.89757(3) 0.37856(3) 0.01892(14) Uani 1 1 d . . .
P1 P 0.67022(6) 0.92808(6) 0.63518(5) 0.01739(17) Uani 1 1 d . . .
H1 H 0.672(3) 0.835(3) 0.749(3) 0.040(8) Uiso 1 1 d . . .
O1 O 0.61106(17) 0.85595(16) 0.55678(16) 0.0234(4) Uani 1 1 d . . .
O1W O 0.9904(2) 0.8310(2) 0.4566(2) 0.0313(4) Uani 1 1 d . . .
H1B H 0.925(4) 0.872(3) 0.492(3) 0.038(9) Uiso 1 1 d . . .
H1C H 1.045(4) 0.882(3) 0.446(3) 0.030(9) Uiso 1 1 d . . .
O2 O 0.81032(18) 0.97902(19) 0.57816(18) 0.0306(4) Uani 1 1 d . . .
O3 O 0.42525(18) 0.96525(19) 0.33151(18) 0.0308(4) Uani 1 1 d . . .
N1 N 0.48204(19) 0.55558(19) 0.31336(18) 0.0175(4) Uani 1 1 d . . .
N2 N 0.5867(2) 0.7210(2) 0.34292(19) 0.0199(4) Uani 1 1 d . . .
N3 N 0.9260(2) 1.1397(2) 0.1643(2) 0.0236(5) Uani 1 1 d . . .
N4 N 0.7436(2) 1.01227(19) 0.25246(19) 0.0205(4) Uani 1 1 d . . .
C1 C 0.4271(2) 0.6070(2) 0.0252(2) 0.0212(5) Uani 1 1 d . . .
H1A H 0.3768 0.6806 0.0423 0.025 Uiso 1 1 calc R . .
C2 C 0.4448(2) 0.4936(2) 0.1274(2) 0.0181(5) Uani 1 1 d . . .
C3 C 0.5185(2) 0.3864(2) 0.1001(2) 0.0213(5) Uani 1 1 d . . .
H3A H 0.5313 0.3084 0.1684 0.026 Uiso 1 1 calc R . .
C4 C 0.3886(2) 0.4897(2) 0.2654(2) 0.0202(5) Uani 1 1 d . . .
H4A H 0.3006 0.5357 0.2694 0.024 Uiso 1 1 calc R . .
H4B H 0.3745 0.3955 0.3205 0.024 Uiso 1 1 calc R . .
C5 C 0.4803(2) 0.6855(2) 0.3081(2) 0.0201(5) Uani 1 1 d . . .
H5A H 0.4099 0.7454 0.2820 0.024 Uiso 1 1 calc R . .
C6 C 0.6652(2) 0.6059(2) 0.3726(2) 0.0189(5) Uani 1 1 d . . .
C7 C 0.7877(2) 0.5842(3) 0.4157(2) 0.0238(5) Uani 1 1 d . . .
H7A H 0.8344 0.6548 0.4262 0.029 Uiso 1 1 calc R . .
C8 C 0.8381(3) 0.4551(3) 0.4426(3) 0.0267(6) Uani 1 1 d . . .
H8A H 0.9218 0.4371 0.4710 0.032 Uiso 1 1 calc R . .
C9 C 0.7685(3) 0.3496(3) 0.4288(2) 0.0266(6) Uani 1 1 d . . .
H9A H 0.8051 0.2619 0.4509 0.032 Uiso 1 1 calc R . .
C10 C 0.6490(2) 0.3702(2) 0.3842(2) 0.0216(5) Uani 1 1 d . . .
H10A H 0.6029 0.2993 0.3735 0.026 Uiso 1 1 calc R . .
C11 C 0.5988(2) 0.5008(2) 0.3556(2) 0.0186(5) Uani 1 1 d . . .
C12 C 1.1261(2) 1.4420(3) -0.0112(2) 0.0258(5) Uani 1 1 d . . .
H12A H 1.2130 1.4030 -0.0190 0.031 Uiso 1 1 calc R . .
C13 C 1.0187(2) 1.3677(2) 0.0742(2) 0.0245(5) Uani 1 1 d . . .
C14 C 0.8929(3) 1.4274(3) 0.0851(3) 0.0280(6) Uani 1 1 d . . .
H14A H 0.8189 1.3781 0.1438 0.034 Uiso 1 1 calc R . .
C15 C 1.0400(3) 1.2247(3) 0.1541(3) 0.0291(6) Uani 1 1 d . . .
H15A H 1.1235 1.1891 0.1137 0.035 Uiso 1 1 calc R . .
H15B H 1.0505 1.2230 0.2413 0.035 Uiso 1 1 calc R . .
C16 C 0.8439(2) 1.0733(2) 0.2733(2) 0.0211(5) Uani 1 1 d . . .
H16A H 0.8565 1.0704 0.3566 0.025 Uiso 1 1 calc R . .
C17 C 0.7619(3) 1.0422(2) 0.1183(2) 0.0224(5) Uani 1 1 d . . .
C18 C 0.6856(3) 1.0057(3) 0.0425(3) 0.0291(6) Uani 1 1 d . . .
H18A H 0.6072 0.9518 0.0794 0.035 Uiso 1 1 calc R . .
C19 C 0.7298(3) 1.0521(3) -0.0896(3) 0.0355(7) Uani 1 1 d . . .
H19A H 0.6802 1.0294 -0.1444 0.043 Uiso 1 1 calc R . .
C20 C 0.8451(3) 1.1312(3) -0.1447(3) 0.0380(7) Uani 1 1 d . . .
H20A H 0.8717 1.1603 -0.2358 0.046 Uiso 1 1 calc R . .
C21 C 0.9217(3) 1.1684(3) -0.0706(3) 0.0309(6) Uani 1 1 d . . .
H21A H 1.0002 1.2222 -0.1077 0.037 Uiso 1 1 calc R . .
C22 C 0.8764(3) 1.1220(2) 0.0621(2) 0.0243(5) Uani 1 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
Co1 O1 1.9279(17) . ?
Co1 O3 1.9287(18) . ?
Co1 N4 2.007(2) . ?
Co1 N2 2.024(2) . ?
P1 O2 1.4953(19) . ?
P1 O3 1.5252(18) 2_676 ?
P1 O1 1.5353(17) . ?
P1 H1 1.34(3) . ?
O1W H1B 0.87(4) . ?
O1W H1C 0.76(4) . ?
O3 P1 1.5252(18) 2_676 ?
N1 C5 1.348(3) . ?
N1 C11 1.385(3) . ?
N1 C4 1.469(3) . ?
N2 C5 1.322(3) . ?
N2 C6 1.395(3) . ?
N3 C16 1.342(3) . ?
N3 C22 1.392(3) . ?
N3 C15 1.466(3) . ?
N4 C16 1.326(3) . ?
N4 C17 1.403(3) . ?
C1 C3 1.379(3) 2_665 ?
C1 C2 1.398(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.396(3) . ?
C2 C4 1.520(3) . ?
C3 C1 1.379(3) 2_665 ?
C3 H3A 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(3) . ?
C10 H10A 0.9500 . ?
C12 C14 1.387(4) 2_785 ?
C12 C13 1.392(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C15 1.517(3) . ?
C14 C12 1.387(4) 2_785 ?
C14 H14A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C22 1.396(4) . ?
C18 C19 1.387(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.397(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(4) . ?
C21 H21A 0.9500 . ?
