#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100835.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_2100835
loop_
_publ_author_name
'Morooka, M.'
'Ohba, S.'
'Miyamae, H.'
_publ_section_title
;
 Electron-density distribution in crystals of
 <i>lel</i>~3~-[<i>M</i>(chxn)~3~](NO~3~)~3~.3H~2~O (<i>M</i> = Cr, Rh;
 chxn = <i>trans</i>-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_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C18 H42 N9 O9 Rh1,3(H2 O1)'
_chemical_formula_sum            'C18 H48 N9 O12 Rh1'
_chemical_formula_weight         685.5
_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                   13.101(2)
_cell_length_b                   13.101(2)
_cell_length_c                   9.984(2)
_cell_volume                     1484.0(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.632
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_F_000             720
_[local]_cod_data_source_file    as0599.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rh .3333 .6667 .0
N(1) .21680(10) .52450(10) -.11790(10)
N(2) .33390(10) .53770(10) .11880(10)
C(1) .2370(2) .42510(10) -.0825(2)
C(2) .2394(2) .4205(2) .0694(2)
C(3) .2550(2) .31970(10) .1195(2)
C(4) .1618(3) .2021(2) .0595(4)
C(5) .1635(3) .2080(2) -.0939(3)
C(6) .14480(10) .30800(10) -.1417(2)
N(3) .59470(10) .51260(10) .09470(10)
O(1) .55580(10) .5399(2) .1933(2)
O(2) .56520(10) .52460(10) -.0220(2)
O(3) .66100(10) .47060(10) .11120(10)
O(W) .79500(10) .50570(10) -.1330(2)
HN11 .232(2) .541(2) -.202(3)
HN12 .132(2) .496(2) -.105(3)
HN21 .317(3) .546(3) .205(3)
HN22 .395(3) .530(3) .132(4)
HC1 .314(2) .444(2) -.114(3)
HC2 .156(2) .412(2) .101(3)
HC31 .248(4) .312(4) .219(4)
HC32 .334(3) .336(4) .084(4)
HC41 .207(4) .156(3) .074(5)
HC42 .0850(10) .1400(10) .103(2)
HC51 .240(3) .196(3) -.126(4)
HC52 .115(3) .118(3) -.137(4)
HC61 .146(3) .307(3) -.237(3)
HC62 .061(3) .281(4) -.122(6)
HOW1 .856(3) .494(2) -.114(4)
HOW2 .745(4) .484(4) -.065(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh N(1) 2.0840(10)
Rh N(2) 2.0680(10)
N(1) C(1) 1.495(3)
N(2) C(2) 1.494(2)
C(1) C(2) 1.519(3)
C(1) C(6) 1.519(2)
C(2) C(3) 1.518(4)
C(3) C(4) 1.530(3)
C(4) C(5) 1.533(5)
C(5) C(6) 1.525(4)
N(3) O(1) 1.241(3)
N(3) O(2) 1.262(2)
N(3) O(3) 1.250(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Rh N(2) 83.90(5)
Rh N(1) C(1) 106.00(10)
Rh N(2) C(2) 108.10(10)
N(1) C(1) C(2) 106.7(2)
N(1) C(1) C(6) 112.9(2)
C(2) C(1) C(6) 111.70(10)
N(2) C(2) C(1) 108.20(10)
N(2) C(2) C(3) 112.5(2)
C(1) C(2) C(3) 112.2(2)
C(2) C(3) C(4) 111.1(2)
C(3) C(4) C(5) 110.9(2)
C(4) C(5) C(6) 110.6(3)
C(1) C(6) C(5) 111.0(2)
O(1) N(3) O(2) 120.1(2)
O(1) N(3) O(3) 119.9(2)
O(2) N(3) O(3) 120.0(2)