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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/2/00/20/2002029.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_2002029
loop_
_publ_author_name
'Searle, G. H.'
'Tiekink, E. R. T.'
'Atkinson, I. M.'
'Keene, F. R.'
_publ_section_title
;
 Structure of the stable isomer of the
 bis(ethane-1,2-diamine)(N-methylethane-1,2-diamine)cobalt(III)
 cation, [Co(meen)(en)₂]³⁺
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270192005092
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H26 Co1 N6,3(Cl1 O4),H2 O1'
_chemical_formula_sum            'C7 H28 Cl3 Co N6 O13'
_chemical_formula_weight         569.6
_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                 90.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2800(10)
_cell_length_b                   13.905(2)
_cell_length_c                   14.533(2)
_cell_volume                     2077.4(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.284
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1176
_cod_data_source_file            as0569.cif
_cod_data_source_block           as0569_structure_1_of_1
_cod_original_cell_volume        2077(2)
_cod_original_formula_sum        'C7 H28 Cl3 Co1 N6 O13'
_cod_database_code               2002029
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
Co -.01083(7) .25098(6) .70115(5)
N(1) -.1533(5) .2664(3) .7897(4)
N(2) .0021(5) .3944(3) .7048(4)
N(3) -.1353(5) .2586(4) .5974(3)
N(4) .1238(5) .2397(4) .6042(4)
N(5) .1163(5) .2356(3) .8017(4)
N(6) -.0242(5) .1095(3) .7066(4)
C(1) -.1953(6) .3685(5) .7938(5)
C(2) -.0716(6) .4292(5) .7867(5)
C(3) .1301(6) .4428(5) .7015(6)
C(4) -.0661(7) .2741(6) .5091(5)
C(5) .0598(8) .2235(7) .5129(6)
C(6) .1078(7) .1362(5) .8389(5)
C(7) .0836(7) .0691(5) .7615(6)
Cl(1) .2598(2) .4732(2) .43460(10)
O(1) .2777(8) .4362(6) .3459(5)
O(2) .1297(7) .4940(7) .4490(6)
O(3) .3127(8) .4154(7) .5054(6)
O(4) .3175(10) .5652(6) .4322(7)
Cl(2) .2508(3) .47070(10) -.0237(2)
O(5) .2749(7) .4514(5) .0682(4)
O(6) .2225(8) .3900(6) -.0735(5)
O(7) .2287(12) .5522(8) -.0498(8)
O(8) .3948(13) .4837(12) -.0587(13)
O(8') .0956(12) .4952(11) -.0085(10)
Cl(3) -.0201(2) .25150(10) .22820(10)
O(9) 0.0875(6) .2892(7) .1868(6)
O(10) -.0949(9) .1979(8) .1648(7)
O(11) -.1086(8) .3197(6) .2558(10)
O(12) .0091(10) .1791(8) .2973(7)
O(12') 0.033(2) .277(3) .3002(14)
O(w1) .4565(7) .2204(5) .4761(4)
H(n11) -.1236(5) .2464(3) .8502(4)
H(n12) -.2263(5) .2267(3) .7708(4)
H(n2) -.0341(5) .4126(3) .6455(4)
H(n31) -.1947(5) .3117(4) .6078(3)
H(n32) -.1841(5) .1990(4) .5938(3)
H(n41) .1805(5) .1859(4) .6184(4)
H(n42) .1745(5) .2985(4) .6021(4)
H(n51) .0976(5) .2816(3) .8501(4)
H(n52) .2033(5) .2468(3) .7785(4)
H(n61) -.0207(5) .0837(3) .6447(4)
H(n62) -.1062(5) .0918(3) .7347(4)
H(11) -.2532(6) .3829(5) .7427(5)
H(12) -.2394(6) .3815(5) .8513(5)
H(21) -.0192(6) .4211(5) .8418(5)
H(22) -.0939(6) .4965(5) .7793(5)
H(31) .1780(6) .4205(5) .6483(6)
H(32) .1788(6) .4279(5) .7571(6)
H(33) .1176(6) .5118(5) .6972(6)
H(41) -.0514(7) .3423(6) .4999(5)
H(42) -.1182(7) .2490(6) .4587(5)
H(51) .0454(8) .1552(7) .5041(6)
H(52) .1158(8) .2476(7) .4645(6)
H(61) .0364(7) .1322(5) .8821(5)
H(62) .1885(7) .1195(5) .8698(5)
H(71) .0602(7) .0061(5) .7847(6)
H(72) .1611(7) .0640(5) .7241(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) Co 1.967(5)
N(3) Co 1.976(5)
N(5) Co 1.967(5)
C(1) N(1) 1.486(8)
C(3) N(2) 1.480(7)
C(5) N(4) 1.496(10)
C(7) N(6) 1.473(8)
C(5) C(4) 1.474(11)
O(1) Cl(1) 1.402(7)
O(3) Cl(1) 1.413(7)
O(5) Cl(2) 1.383(6)
O(7) Cl(2) 1.216(10)
O(8') Cl(2) 1.648(12)
O(9) Cl(3) 1.366(6)
O(11) Cl(3) 1.376(7)
O(12') Cl(3) 1.229(19)
O(12') O(11) 1.69(2)
N(2) Co 1.999(5)
N(4) Co 1.986(5)
N(6) Co 1.974(5)
C(2) N(2) 1.495(8)
C(4) N(3) 1.486(9)
C(6) N(5) 1.487(8)
C(2) C(1) 1.529(8)
C(7) C(6) 1.481(10)
O(2) Cl(1) 1.385(7)
O(4) Cl(1) 1.410(9)
O(6) Cl(2) 1.366(7)
O(8) Cl(2) 1.578(12)
O(8') O(7) 1.694(17)
O(10) Cl(3) 1.410(9)
O(12) Cl(3) 1.452(10)
O(12') O(9) 1.75(2)
O(12') O(12) 1.39(4)
