#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100450.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_8100450
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Shao, Si-Chang'
'Ma, Ji-Long'
'Qiu, Xiao-Yang'
'Yang, Song'
'Sun, Lin'
_publ_section_title
;
Crystal structure of di(2-aminopyridine)-tetrakis[N-(2-aminopropyl)
salicylaldiminato)]tricobalt(III) diperchlorate, Co₃(C₅₆H₄₈N₁₂O₄)
(ClO₄)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              509
_journal_page_last               510
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C58 H48 Co3 N12 O4, Cl2 O8'
_chemical_formula_structural     'Co3(C58 H48 N12 O4) (Cl O4)2'
_chemical_formula_sum            'C58 H48 Cl2 Co3 N12 O12'
_chemical_formula_weight         1352.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.968(5)
_cell_angle_beta                 89.827(5)
_cell_angle_gamma                60.605(4)
_cell_formula_units_Z            1
_cell_length_a                   11.640(3)
_cell_length_b                   11.693(3)
_cell_length_c                   12.218(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1414.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.589
_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_original_sg_symbol_H-M      P1-
_cod_database_code               8100450
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61226(7) 0.37602(7) 0.30020(6) 0.0427(2) Uani 1 2 i d . . .
Co2 Co 0.5000 0.5000 0.5000 0.0367(3) Uani 1 1 h d S . .
Cl1 Cl 0.9043(2) 0.81143(18) 0.18930(16) 0.0757(6) Uani 1 2 i d . . .
N1 N 0.5473(5) 0.2649(5) 0.1818(4) 0.0581(14) Uani 1 2 i d . . .
N2 N 0.4542(4) 0.4834(5) 0.1798(4) 0.0445(11) Uani 1 2 i d . . .
N3 N 0.2577(4) 0.7905(4) 0.5716(4) 0.0435(11) Uani 1 2 i d . . .
N4 N 0.2901(4) 0.6379(4) 0.4618(3) 0.0367(10) Uani 1 2 i d . . .
N5 N 0.7781(5) 0.3543(5) 0.2133(4) 0.0514(12) Uani 1 2 i d . . .
N6 N 0.8065(5) 0.5146(6) 0.2759(4) 0.0734(16) Uani 1 2 i d . . .
H6A H 0.7423 0.5287 0.3164 0.088 Uiso 1 2 i calc R . .
H6B H 0.8472 0.5592 0.2761 0.088 Uiso 1 2 i calc R . .
O1 O 0.5571(3) 0.5591(3) 0.3408(3) 0.0416(9) Uani 1 2 i d . . .
O2 O 0.4772(3) 0.3778(3) 0.4211(3) 0.0422(9) Uani 1 2 i d . . .
O3 O 1.0401(7) 0.7269(7) 0.1831(5) 0.185(3) Uani 1 2 i d . . .
O4 O 0.8367(11) 0.7763(13) 0.1373(7) 0.268(6) Uani 1 2 i d . . .
O5 O 0.8783(10) 0.9322(7) 0.1296(10) 0.258(5) Uani 1 2 i d . . .
O6 O 0.8734(6) 0.8156(7) 0.2959(5) 0.165(3) Uani 1 2 i d . . .
C1 C 0.4427(6) 0.3861(6) 0.1361(5) 0.0495(15) Uani 1 2 i d . . .
C2 C 0.3453(7) 0.4056(7) 0.0598(6) 0.078(2) Uani 1 2 i d . . .
H2 H 0.2745 0.4913 0.0306 0.093 Uiso 1 2 i calc R . .
C3 C 0.3553(9) 0.2948(10) 0.0275(6) 0.095(3) Uani 1 2 i d . . .
H3 H 0.2907 0.3039 -0.0236 0.114 Uiso 1 2 i calc R . .
C4 C 0.4610(9) 0.1723(9) 0.0716(7) 0.082(2) Uani 1 2 i d . . .
H4 H 0.4706 0.0960 0.0507 0.099 Uiso 1 2 i calc R . .
C5 C 0.5536(7) 0.1622(8) 0.1474(7) 0.086(2) Uani 1 2 i d . . .
H5 H 0.6257 0.0772 0.1765 0.104 Uiso 1 2 i calc R . .
C6 C 0.3758(6) 0.6099(6) 0.1465(5) 0.0547(16) Uani 1 2 i d . . .
H6 H 0.3053 0.6387 0.0928 0.066 Uiso 1 2 i calc R . .
C7 C 0.3899(5) 0.7096(6) 0.1869(5) 0.0478(15) Uani 1 2 i d . . .
C8 C 0.4810(5) 0.6831(6) 0.2769(4) 0.0399(13) Uani 1 2 i d . . .
C9 C 0.4883(6) 0.7892(6) 0.3006(5) 0.0602(17) Uani 1 2 i d . . .
H9 H 0.5473 0.7728 0.3606 0.072 Uiso 1 2 i calc R . .
C10 C 0.4133(7) 0.9178(6) 0.2406(6) 0.070(2) Uani 1 2 i d . . .
H10 H 0.4224 0.9869 0.2585 0.083 Uiso 1 2 i calc R . .
C11 C 0.3223(7) 0.9444(6) 0.1514(6) 0.0672(19) Uani 1 2 i d . . .
H11 H 0.2705 1.0318 0.1097 0.081 Uiso 1 2 i calc R . .
C12 C 0.3097(6) 0.8437(6) 0.1259(5) 0.0626(18) Uani 1 2 i d . . .
H12 H 0.2475 0.8625 0.0677 0.075 Uiso 1 2 i calc R . .
C13 C 0.2332(5) 0.7744(5) 0.4702(5) 0.0410(13) Uani 1 2 i d . . .
C14 C 0.1592(5) 0.8803(6) 0.3826(5) 0.0514(15) Uani 1 2 i d . . .
H14 H 0.1400 0.8654 0.3146 0.062 Uiso 1 2 i calc R . .
C15 C 0.1140(5) 1.0081(5) 0.3964(5) 0.0525(16) Uani 1 2 i d . . .
H15 H 0.0668 1.0817 0.3372 0.063 Uiso 1 2 i calc R . .
C16 C 0.1399(6) 1.0256(6) 0.4999(6) 0.0568(17) Uani 1 2 i d . . .
H16 H 0.1089 1.1117 0.5120 0.068 Uiso 1 2 i calc R . .
C17 C 0.2103(5) 0.9173(6) 0.5832(5) 0.0503(15) Uani 1 2 i d . . .
H17 H 0.2271 0.9309 0.6525 0.060 Uiso 1 2 i calc R . .
C18 C 0.2099(5) 0.6016(5) 0.4297(4) 0.0411(13) Uani 1 2 i d . . .
H18 H 0.1211 0.6680 0.4141 0.049 Uiso 1 2 i calc R . .
C19 C 0.2418(5) 0.4704(5) 0.4153(4) 0.0421(13) Uani 1 2 i d . . .
C20 C 0.3711(5) 0.3640(5) 0.4139(4) 0.0401(13) Uani 1 2 i d . . .
C21 C 0.3856(6) 0.2426(5) 0.3999(5) 0.0511(16) Uani 1 2 i d . . .
H21 H 0.4699 0.1714 0.3973 0.061 Uiso 1 2 i calc R . .
C22 C 0.2784(6) 0.2260(6) 0.3898(5) 0.0622(18) Uani 1 2 i d . . .
H22 H 0.2908 0.1431 0.3823 0.075 Uiso 1 2 i calc R . .
C23 C 0.1529(6) 0.3294(7) 0.3905(5) 0.0630(18) Uani 1 2 i d . . .
H23 H 0.0806 0.3168 0.3832 0.076 Uiso 1 2 i calc R . .
C24 C 0.1338(5) 0.4501(6) 0.4019(5) 0.0523(16) Uani 1 2 i d . . .
H24 H 0.0480 0.5206 0.4008 0.063 Uiso 1 2 i calc R . .
C25 C 0.8433(6) 0.4230(7) 0.2123(5) 0.0557(17) Uani 1 2 i d . . .
C26 C 0.9496(6) 0.4013(7) 0.1494(6) 0.072(2) Uani 1 2 i d . . .
H26 H 0.9899 0.4532 0.1485 0.086 Uiso 1 2 i calc R . .
C27 C 0.9935(6) 0.3038(8) 0.0896(6) 0.076(2) Uani 1 2 i d . . .
H27 H 1.0638 0.2887 0.0469 0.091 Uiso 1 2 i calc R . .
C28 C 0.9319(7) 0.2254(7) 0.0928(6) 0.075(2) Uani 1 2 i d . . .
H28 H 0.9612 0.1563 0.0543 0.089 Uiso 1 2 i calc R . .
C29 C 0.8289(6) 0.2551(6) 0.1539(5) 0.0603(17) Uani 1 2 i d . . .
H29 H 0.7882 0.2034 0.1561 0.072 Uiso 1 2 i 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 N2 2.041(4) . ?
Co1 O1 2.073(3) . ?
Co1 N3 2.119(4) 2_666 ?
Co1 N5 2.128(5) . ?
Co1 O2 2.149(4) . ?
Co2 O2 1.985(3) 2_666 ?
Co2 O2 1.985(3) . ?
Co2 O1 2.152(3) . ?
Co2 O1 2.152(3) 2_666 ?
Co2 N4 2.154(4) 2_666 ?
Co2 N4 2.154(4) . ?
Cl1 O4 1.270(6) . ?
Cl1 O5 1.344(8) . ?
Cl1 O6 1.353(6) . ?
Cl1 O3 1.405(6) . ?
N1 C5 1.316(7) . ?
N1 C1 1.345(7) . ?
N2 C6 1.277(6) . ?
N2 C1 1.408(6) . ?
N3 C13 1.340(6) . ?
N3 C17 1.342(6) . ?
N3 Co1 2.119(4) 2_666 ?
N4 C18 1.288(6) . ?
N4 C13 1.422(6) . ?
N5 C25 1.346(7) . ?
N5 C29 1.367(7) . ?
N6 C25 1.342(7) . ?
O1 C8 1.344(6) . ?
O2 C20 1.328(5) . ?
C1 C2 1.370(7) . ?
C2 C3 1.377(8) . ?
C3 C4 1.355(10) . ?
C4 C5 1.368(9) . ?
C6 C7 1.428(7) . ?
C7 C8 1.409(7) . ?
C7 C12 1.416(7) . ?
C8 C9 1.368(7) . ?
C9 C10 1.361(8) . ?
C10 C11 1.399(8) . ?
C11 C12 1.348(7) . ?
C13 C14 1.368(7) . ?
C14 C15 1.364(7) . ?
C15 C16 1.376(8) . ?
C16 C17 1.344(8) . ?
C18 C19 1.438(7) . ?
C19 C24 1.405(7) . ?
C19 C20 1.408(7) . ?
C20 C21 1.390(7) . ?
C21 C22 1.363(7) . ?
C22 C23 1.366(8) . ?
C23 C24 1.351(7) . ?
C25 C26 1.395(8) . ?
C26 C27 1.357(8) . ?
C27 C28 1.410(8) . ?
C28 C29 1.342(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206120
