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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001042
loop_
_publ_author_name
'Gatehouse, B. M.'
'Martin, R. L.'
'McLachlan, G.'
'Platts, S. N.'
'Spiccia, L.'
_publ_section_title
;
 Structure of
 N,N-bis(2-aminoethyl)diethylenetriamine(chloro)cobalt(III)
 chloride perchlorate hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              271
_journal_page_last               274
_journal_paper_doi               10.1107/S0108270191009423
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C8 H23 Cl1 Co1 N5,Cl1 O4,Cl1,H2 O1'
_chemical_formula_sum            'C8 H25 Cl3 Co N5 O5'
_chemical_formula_weight         436.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.281(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.769(3)
_cell_length_b                   13.5580(10)
_cell_length_c                   9.056(2)
_cell_volume                     1749.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.467
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      1.660(10)
_exptl_crystal_F_000             904
_cod_data_source_file            al0478.cif
_cod_data_source_block           al0478a
_cod_original_cell_volume        1749.0(10)
_cod_original_formula_sum        'C8 H25 Cl3 Co1 N5 O5'
_cod_database_code               2001042
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co .09366(3) .20843(3) .13480(5) .02220(10)
Cl(1) -.04241(6) .15024(7) -.01987(12) .0397(3)
Cl(2) .35600(6) .06109(7) .33774(12) .0403(3)
Cl(3) .25022(9) .00258(9) .79406(14) .0540(4)
O(1) .2530(4) .0946(4) .7194(5) .107(2)
O(2) .1941(4) .0077(3) .8982(6) .098(2)
O(3) .2255(5) -.0757(5) .6990(9) .176(4)
O(4) .3461(4) -.0103(4) .8883(6) .114(2)
O(5) .0307(3) .3560(3) .7289(4) .067(2)
N(1) .0381(2) .3422(2) .1044(3) .0300(10)
N(2) .1301(2) .0696(2) .1802(3) .0280(10)
N(3) .0554(2) .2091(2) .3260(3) .0300(10)
N(4) .2150(2) .2536(2) .2538(3) .0290(10)
N(5) .1465(2) .2173(2) -.0421(3) .0330(10)
C(1) -.0100(3) .3679(3) .2250(5) .0390(10)
C(2) -.0294(3) .2730(3) .3012(5) .0390(10)
C(3) .1108(3) .0394(3) .3269(5) .0400(10)
C(4) .0337(3) .1040(3) .3575(5) .0400(10)
C(5) .1357(3) .2483(3) .4523(4) .0380(10)
C(6) .2039(3) .3073(3) .3878(4) .0400(10)
C(7) .2638(3) .3033(3) .1507(5) .0370(10)
C(8) .2490(3) .2410(3) .0094(5) .041(2)
H(1) -.0078 .3445 .0056 ?
H(2) .0876 .3895 .1061 ?
H(3) .1966 .0623 .1890 ?
H(4) .0946 .0281 .0979 ?
H(5) .2572 .2000 .2972 ?
H(6) .1140 .2686 -.1104 ?
H(7) .1377 .1545 -.0954 ?
H(8) .0309 .4096 .3011 ?
H(9) -.0682 .4025 .1798 ?
H(10) -.0826 .2397 .2340 ?
H(11) -.0429 .2871 .3982 ?
H(12) .0905 -.0289 .3197 ?
H(13) .1673 .0465 .4099 ?
H(14) -.0267 .0847 .2914 ?
H(15) .0325 .0975 .4636 ?
H(16) .1104 .2901 .5189 ?
H(17) .1684 .1929 .5103 ?
H(18) .2637 .3131 .4638 ?
H(19) .1788 .3726 .3580 ?
H(20) .2371 .3683 .1243 ?
H(21) .3303 .3094 .2005 ?
H(22) .2855 .1809 .0322 ?
H(23) .2673 .2770 -.0707 ?
H(24) -.0346 .3687 .7417 ?
H(25) .0438 .3979 .6608 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N(1) 1.979(3)
Co N(2) 1.971(3)
Co N(3) 1.958(3)
Co N(4) 1.932(3)
Co N(5) 1.962(3)
Co Cl(1) 2.2670(9)
N(1) C(1) 1.492(6)
C(1) C(2) 1.522(6)
C(2) N(3) 1.491(5)
N(3) C(5) 1.510(4)
C(5) C(6) 1.519(6)
C(6) N(4) 1.461(5)
N(3) C(4) 1.505(5)
C(4) C(3) 1.518(6)
C(3) N(2) 1.487(6)
N(4) C(7) 1.484(5)
C(7) C(8) 1.500(6)
C(8) N(5) 1.496(5)
Cl(3) O(1) 1.425(5)
Cl(3) O(2) 1.412(6)
Cl(3) O(3) 1.355(7)
Cl(3) O(4) 1.458(5)
