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#$Date: 2017-01-18 11:18:46 +0200 (Wed, 18 Jan 2017) $
#$Revision: 190627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/08/2100834.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_2100834
loop_
_publ_author_name
'Morooka, M.'
'Ohba, S.'
'Miyamae, H.'
_publ_section_title
;
 Electron-density distribution in crystals of
 lel₃-[M(chxn)₃](NO₃)₃.3H₂O (M = Cr, Rh;
 chxn = trans-1,2-diaminocyclohexane) at 120 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              667
_journal_page_last               672
_journal_paper_doi               10.1107/S0108768192004257
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H42 Cr1 N9 O9,3(H2 O1)'
_chemical_formula_sum            'C18 H48 Cr N9 O12'
_chemical_formula_weight         634.6
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   13.029(2)
_cell_length_b                   13.029(2)
_cell_length_c                   10.040(2)
_cell_volume                     1476.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.444
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_F_000             678
_cod_data_source_file            as0599.cif
_cod_data_source_block           as0599a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1476.0(5)
_cod_original_formula_sum        'C18 H48 Cr1 N9 O12'
_cod_database_code               2100834
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr Cr .333 .6667 .0
N(1) N .21930(10) .52280(10) -.11960(10)
N(2) N .32970(10) .53540(10) .11960(10)
C(1) C .23880(10) .42280(10) -.08240(10)
C(2) C .23670(10) .41730(10) .06900(10)
C(3) C .25290(10) .31660(10) .1204(2)
C(4) C .1604(2) .19810(10) .0592(3)
C(5) C .1673(2) .20490(10) -.0947(2)
C(6) C .14800(10) .30510(10) -.1435(2)
N(3) N .59450(10) .51290(10) .09460(10)
O(1) O .55260(10) .53670(10) .19360(10)
O(2) O .56550(10) .52640(10) -.02150(10)
O(3) O .66310(10) .47230(10) .11000(10)
O(W) O .79700(10) .50660(10) -.1321(2)
HN11 H .235(2) .539(2) -.211(3)
HN12 H .144(2) .503(2) -.104(2)
HN21 H .309(2) .542(2) .209(2)
HN22 H .399(2) .537(2) .125(2)
HC1 H .319(2) .446(2) -.111(2)
HC2 H .159(2) .406(2) .099(2)
HC31 H .244(2) .314(2) .221(2)
HC32 H .332(2) .333(2) .094(3)
HC41 H .177(3) .135(3) .094(3)
HC42 H .076(3) .172(3) .091(4)
HC51 H .246(2) .218(2) -.128(3)
HC52 H .103(2) .124(2) -.136(2)
HC61 H .155(2) .309(2) -.247(2)
HC62 H .065(2) .287(2) -.113(3)
HOW1 H .846(2) .4880(10) -.116(2)
HOW2 H .759(2) .4930(10) -.063(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Cr N(2) 83.10(5)
Cr N(1) C(1) 106.50(10)
Cr N(2) C(2) 109.00(10)
N(1) C(1) C(2) 106.50(10)
N(1) C(1) C(6) 113.10(10)
C(2) C(1) C(6) 111.60(10)
N(2) C(2) C(1) 107.80(10)
N(2) C(2) C(3) 112.50(10)
C(1) C(2) C(3) 111.90(10)
C(2) C(3) C(4) 110.80(10)
C(3) C(4) C(5) 110.40(10)
C(4) C(5) C(6) 109.8(2)
C(1) C(6) C(5) 110.80(10)
O(1) N(3) O(2) 120.20(10)
O(1) N(3) O(3) 120.00(10)
O(2) N(3) O(3) 119.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr N(1) 2.0920(10)
Cr N(2) 2.0710(10)
N(1) C(1) 1.494(2)
N(2) C(2) 1.4930(10)
C(1) C(2) 1.5210(10)
C(1) C(6) 1.521(2)
C(2) C(3) 1.520(2)
C(3) C(4) 1.534(2)
C(4) C(5) 1.548(4)
C(5) C(6) 1.528(3)
N(3) O(1) 1.246(2)
N(3) O(2) 1.264(2)
N(3) O(3) 1.255(2)
