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#$Date: 2018-06-17 09:03:28 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000744.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_2000744
loop_
_publ_author_name
'Chen, X.-M.'
'Mak, T. C. W.'
_publ_section_title
;
 Structure of
 trans-tetraaquabis(trimethylammonioacetato)cobalt(II)
 dichloride tetrahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1211
_journal_page_last               1214
_journal_paper_doi               10.1107/S0108270191014373
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H30 Co1 N2 O8,2(Cl),4(H2 O1)'
_chemical_formula_sum            'C10 H38 Cl2 Co N2 O12'
_chemical_formula_weight         508.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.530(2)
_cell_length_b                   11.9280(10)
_cell_length_c                   12.118(3)
_cell_volume                     1198.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.99
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      1.405
_exptl_crystal_F_000             538
_cod_data_source_file            as0565.cif
_cod_data_source_block           as0565a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1204.9(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C10 H38 Cl2 Co1 N2 O12'
_cod_database_code               2000744
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co(1) .0 .0 .0 .0277(2)
Cl(1) .11640(10) -.13760(10) .36760(10) .0562(3)
O(1w) .0682(2) .1465(2) .0929(2) .0400(10)
O(2w) .1587(3) -.0983(2) .1209(2) .0380(10)
O(3w) .1906(3) .1185(2) .3190(2) .0610(10)
O(4w) .4164(3) -.2481(2) .5285(2) .0760(10)
O(1) .1815(2) .0185(2) -.0890(2) .0380(10)
O(2) .2349(3) .2007(2) -.0651(2) .0570(10)
C(1) .2431(3) .1084(2) -.1114(2) .0360(10)
C(2) .3351(4) .1106(2) -.2043(3) .0440(10)
N(1) .3714(3) .0013(2) -.2557(2) .0380(10)
C(3) .4785(4) -.0699(3) -.1674(3) .0580(10)
C(4) .4598(5) .0289(3) -.3471(3) .0580(10)
C(5) .2217(4) -.0621(3) -.3092(3) .0590(10)
H(1wA) .1195 .1405 .1762 ?
H(1wB) .1213 .1891 .0538 ?
H(2wA) .1945 -.1705 .0973 ?
H(2wB) .1314 -.1113 .1958 ?
H(3wA) .1678 .0437 .3452 ?
H(3wB) .0945 .1612 .3223 ?
H(4wA) .3137 -.2186 .4829 ?
H(4wB) .4830 -.2765 .4924 ?
H(2A) .4375 .1515 -.1784 ?
H(2B) .2881 .1540 -.2617 ?
H(3A) .5980 -.0331 -.1309 ?
H(3B) .4270 -.0849 -.0993 ?
H(3C) .5196 -.1294 -.2045 ?
H(4A) .4879 -.0503 -.3819 ?
H(4B) .5495 .0694 -.2951 ?
H(4C) .3889 .0753 -.3989 ?
H(5A) .1707 -.0834 -.2558 ?
H(5B) .2353 -.1167 -.3422 ?
H(5C) .1581 -.0031 -.3586 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co(1) O(1w) 2.087(2)
Co(1) O(1) 2.097(2)
O(1) C(1) 1.251(3)
C(1) C(2) 1.518(5)
N(1) C(3) 1.496(4)
N(1) C(5) 1.494(4)
Co(1) O(2w) 2.101(2)
O(2) C(1) 1.246(4)
C(2) N(1) 1.509(4)
N(1) C(4) 1.516(5)
