#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010360.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_2010360
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  18
_journal_page_last  20
_publ_section_title
;
N,N,N-1,4,7-Tri-n-butyl-1,4,7-triazacyclononanechromium Trichloride
;
loop_
_publ_author_name
  'Wu, F.-J.'
  'Stahly, P.'
  'Fronczek, F.R.'
  'Watkins, S.F.'
_chemical_formula_moiety  'C18 H39 Cl3 Cr1 N3'
_chemical_formula_sum  'C18 H39 Cl3 Cr1 N3'
_chemical_formula_weight  455.9
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
_cell_length_a  13.5320(7)
_cell_length_b  13.8170(10)
_cell_length_c  14.0625(9)
_cell_angle_alpha  90.
_cell_angle_beta  117.906(6)
_cell_angle_gamma  90.
_cell_volume  2323.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.303
_refine_ls_R_factor_obs  0.030
_refine_ls_wR_factor_obs  0.035
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cr .10869(3) .25725(3) .78101(3)
  Cl1 .26906(6) .21931(5) .93859(5)
  Cl2 .06002(5) .38213(5) .86127(5)
  Cl3 .00250(5) .14573(5) .81868(5)
  N1 -.0266(2) .2946(2) .62620(10)
  N2 .1453(2) .1545(2) .68780(10)
  N3 .1995(2) .3537(2) .72970(10)
  C1 -.0288(2) .2238(2) .5441(2)
  C2 .0330(2) .1322(2) .5968(2)
  C3 .2195(2) .2017(2) .6487(2)
  C4 .2791(2) .2884(2) .7158(2)
  C5 .1206(2) .3990(2) .6244(2)
  C6 .0018(2) .3938(2) .6045(2)
  C7 -.1391(2) .2958(2) .6231(2)
  C8 -.2319(2) .3473(2) .5292(2)
  C9 -.3439(2) .3264(3) .5227(3)
  C10 -.4384(3) .3892(4) .4463(3)
  C11 .1988(2) .0625(2) .7455(2)
  C12 .2173(2) -.0152(2) .6782(2)
  C13 .3381(3) -.0482(3) .7267(3)
  C14 .3545(3) -.1311(3) .6661(4)
  C15 .2609(2) .4318(2) .8107(2)
  C16 .3461(2) .4894(2) .7941(2)
  C17 .3834(3) .5775(3) .8670(3)
  C18 .4778(3) .6327(3) .8664(3)
  H1 .174(2) .218(2) .576(2)
  H2 .271(2) .157(2) .649(2)
  H3 .152(2) .040(2) .768(2)
  H4 .271(2) .082(2) .808(2)
  H5 .301(2) .402(2) .879(2)
  H6 .203(2) .470(2) .808(2)
  H7 -.014(2) .435(2) .650(2)
  H8 -.047(2) .413(2) .529(2)
  H9 -.007(2) .098(2) .625(2)
  H10 .040(2) .095(2) .543(2)
  H11 .131(2) .367(2) .569(2)
  H12 .141(2) .460(2) .626(2)
  H13 .003(2) .250(2) .506(2)
  H14 -.106(2) .208(2) .494(2)
  H15 -.129(2) .325(2) .681(2)
  H16 -.159(2) .228(2) .624(2)
  H17 .196(2) .005(2) .603(2)
  H18 .170(2) -.068(2) .668(2)
  H19 .334(2) .269(2) .790(2)
  H20 .318(2) .324(2) .684(2)
  H21 -.234(2) .330(2) .465(2)
  H22 -.216(2) .409(2) .536(2)
  H23 .323(2) .506(2) .724(2)
  H24 .409(2) .450(2) .807(2)
  H25 .367(3) -.068(3) .805(3)
  H26 .388(3) .001(4) .738(3)
  H27 -.336(2) .328(2) .594(2)
  H28 -.367(2) .260(2) .504(2)
  H29 .405(2) .559(3) .942(2)
  H30 .321(2) .619(2) .830(2)
  H31 .493(2) .685(3) .913(2)
  H32 .550(3) .586(3) .886(3)
  H33 .444(4) .656(4) .796(4)
  H34 -.509(3) .371(3) .451(2)
  H35 -.415(3) .456(3) .450(3)
  H36 -.444(3) .379(3) .377(3)
  H37 .438(3) -.152(3) .700(3)
  H38 .299(3) -.166(4) .685(3)
  H39 .321(3) -.101(4) .590(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr Cl1 . . 2.3223(6) yes
  Cr Cl2 . . 2.3196(9) yes
  Cr Cl3 . . 2.3308(9) yes
  Cr N1 . . 2.151(2) yes
  Cr N2 . . 2.142(2) yes
  Cr N3 . . 2.154(2) yes
  N1 C1 . . 1.502(3) yes
  N1 C6 . . 1.494(3) yes
  N1 C7 . . 1.503(4) yes
  N2 C2 . . 1.491(3) yes
  N2 C3 . . 1.502(4) yes
  N2 C11 . . 1.500(3) yes
  N3 C4 . . 1.486(4) yes
  N3 C5 . . 1.499(3) yes
  N3 C15 . . 1.505(3) yes
  C1 C2 . . 1.507(3) yes
  C3 C4 . . 1.504(4) yes
  C5 C6 . . 1.498(4) yes
  C7 C8 . . 1.509(3) yes
  C8 C9 . . 1.503(5) yes
  C9 C10 . . 1.502(5) yes
  C11 C12 . . 1.526(4) yes
  C12 C13 . . 1.517(4) yes
  C13 C14 . . 1.505(7) yes
  C15 C16 . . 1.506(5) yes
  C16 C17 . . 1.518(5) yes
  C17 C18 . . 1.491(6) yes