#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006210.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_2006210
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 687
_journal_page_last 691
_publ_section_title
;
cis- and trans-Diisothiocyanato(1,4,8,11-
tetraazacyclotetradecane)chromium(III) Perchlorate
;
loop_
_publ_author_name
 'Friesen, Duane A. '
 'Quail, J. Wilson '
 'Waltz, William L. '
 'Nashiem, Rodney E.'
_chemical_name_common
 'cis-diisothiocyanato(cyclam)chromium(III) perchlorate'
_chemical_formula_moiety '[Cr(NCS)2 (C10 H24 N4)].(ClO4)'
_chemical_formula_sum 'C12 H24 Cl Cr N6 O4 S2'
_chemical_formula_weight 467.928
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a 11.0105(11)
_cell_length_b 8.6361(11)
_cell_length_c 21.645(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.105(8)
_cell_angle_gamma 90.00
_cell_volume 2058.2(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 288.0(10)
_exptl_crystal_density_diffrn 1.510
_diffrn_ambient_temperature 288.0(10)
_refine_ls_R_factor_obs  .0523
_refine_ls_wR_factor_obs  .1362
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cr  .79235(6)  .84712(8)  .14360(3)  .0437(2) Uani d . 1 . Cr
 Cl  .55854(13)  .31563(15)  .10606(7)  .0677(4) Uani d . 1 . Cl
 S1  .80518(12)  .4698(2)  .30351(7)  .0708(4) Uani d . 1 . S
 S2 1.1461(2)  .6087(3)  .06464(9)  .1234(8) Uani d . 1 . S
 O1  .6646(7)  .3854(7)  .1186(5)  .228(5) Uani d . 1 . O
 O2  .5376(9)  .2333(9)  .1599(4)  .254(6) Uani d . 1 . O
 O3  .4648(4)  .4197(5)  .0966(2)  .105(2) Uani d . 1 . O
 O4  .5684(5)  .1986(7)  .0633(3)  .148(3) Uani d . 1 . O
 N1  .8851(3) 1.0030(4)  .1991(2)  .0528(10) Uani d . 1 . N
 N2  .8058(3) 1.0224(5)  .0785(2)  .0511(9) Uani d . 1 . N
 N3  .6780(3)  .7268(5)  .0844(2)  .0598(11) Uani d . 1 . N
 N4  .6291(3)  .9232(4)  .1811(2)  .0506(10) Uani d . 1 . N
 N5  .7920(4)  .6788(5)  .2070(2)  .0613(11) Uani d . 1 . N
 N6  .9446(4)  .7598(5)  .1096(2)  .0635(12) Uani d . 1 . N
 C1  .8926(5) 1.1542(6)  .1671(2)  .0620(13) Uani d . 1 . C
 C2  .9063(4) 1.1267(6)  .0999(2)  .0618(13) Uani d . 1 . C
 C3  .8258(5)  .9755(8)  .0127(2)  .076(2) Uani d . 1 . C
 C4  .7245(6)  .8756(8)  -.0120(3)  .083(2) Uani d . 1 . C
 C5  .7128(6)  .7185(7)  .0176(3)  .081(2) Uani d . 1 . C
 C6  .5510(4)  .7821(6)  .0932(3)  .0649(15) Uani d . 1 . C
 C7  .5342(4)  .8137(6)  .1608(3)  .068(2) Uani d . 1 . C
 C8  .6265(4)  .9471(6)  .2494(2)  .0646(14) Uani d . 1 . C
 C9  .7164(5) 1.0629(7)  .2728(2)  .070(2) Uani d . 1 . C
 C10  .8482(5) 1.0177(7)  .2646(2)  .0646(14) Uani d . 1 . C
 C11  .7977(4)  .5911(6)  .2471(2)  .0522(12) Uani d . 1 . C
 C12 1.0274(5)  .6934(7)  .0907(2)  .0669(15) Uani d . 1 . C
 H1  .9629(3)  .9673(4)  .2004(2)  .063 Uiso calc R 1 . H
 H2  .7356(3) 1.0779(5)  .0799(2)  .061 Uiso calc R 1 . H
 H3  .6786(3)  .6272(5)  .0981(2)  .072 Uiso calc R 1 . H
 H4  .6119(3) 1.0161(4)  .1634(2)  .061 Uiso calc R 1 . H
 H1A  .9615(5) 1.2126(6)  .1825(2)  .074 Uiso calc R 1 . H
 H1B  .8195(5) 1.2138(6)  .1748(2)  .074 Uiso calc R 1 . H
 H2A  .9843(4) 1.0789(6)  .0916(2)  .074 Uiso calc R 1 . H
 H2B  .9027(4) 1.2243(6)  .0778(2)  .074 Uiso calc R 1 . H
 H3A  .9018(5)  .9193(8)  .0097(2)  .091 Uiso calc R 1 . H
 H3B  .8326(5) 1.0678(8)  -.0126(2)  .091 Uiso calc R 1 . H
 H4A  .6484(6)  .9306(8)  -.0067(3)  .099 Uiso calc R 1 . H
 H4B  .7369(6)  .8614(8)  -.0560(3)  .099 Uiso calc R 1 . H
 H5A  .6521(6)  .6590(7)  -.0046(3)  .098 Uiso calc R 1 . H
 H5B  .7896(6)  .6643(7)  .0140(3)  .098 Uiso calc R 1 . H
 H6A  .4939(4)  .7038(6)  .0794(3)  .078 Uiso calc R 1 . H
 H6B  .5371(4)  .8757(6)  .0694(3)  .078 Uiso calc R 1 . H
 H7A  .4544(4)  .8577(6)  .1680(3)  .082 Uiso calc R 1 . H
 H7B  .5405(4)  .7179(6)  .1840(3)  .082 Uiso calc R 1 . H
 H8A  .6419(4)  .8487(6)  .2695(2)  .077 Uiso calc R 1 . H
 H8B  .5457(4)  .9806(6)  .2611(2)  .077 Uiso calc R 1 . H
 H9A  .7014(5) 1.0800(7)  .3164(2)  .084 Uiso calc R 1 . H
 H9B  .7027(5) 1.1604(7)  .2516(2)  .084 Uiso calc R 1 . H
 H10A  .8990(5) 1.0948(7)  .2845(2)  .078 Uiso calc R 1 . H
 H10B  .8622(5)  .9196(7)  .2853(2)  .078 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Cr  .0400(4)  .0427(4)  .0485(4)  .0062(3)  .0014(3)  -.0033(3)
 Cl  .0792(9)  .0461(7)  .0778(10)  .0106(6)  -.0071(7)  -.0041(7)
 S1  .0597(8)  .0675(9)  .0851(10)  -.0062(7)  -.0063(7)  .0230(8)
 S2  .1178(15)  .167(2)  .0852(12)  .0930(15)  .0149(11)  -.0141(13)
 N1  .047(2)  .055(2)  .056(2)  .008(2)  -.001(2)  -.007(2)
 N2  .038(2)  .068(2)  .048(2)  .000(2)  .003(2)  .004(2)
 N3  .059(2)  .042(2)  .078(3)  .002(2)  -.011(2)  -.008(2)
 N4  .044(2)  .041(2)  .067(3)  .001(2)  .011(2)  .007(2)
 N5  .061(3)  .049(2)  .073(3)  .006(2)  -.001(2)  .008(2)
 N6  .051(2)  .073(3)  .066(3)  .023(2)  .002(2)  -.012(2)
 C1  .058(3)  .053(3)  .075(4)  -.005(2)  .000(2)  -.004(3)
 C2  .053(3)  .066(3)  .066(3)  -.013(3)  .012(2)  .003(3)
 C3  .076(3)  .103(4)  .048(3)  -.001(3)  .013(3)  .005(3)
 C4  .086(4)  .113(5)  .049(3)  .003(4)  -.005(3)  -.012(4)
 C5  .081(4)  .082(4)  .081(5)  .014(3)  -.019(3)  -.025(4)
 C6  .046(3)  .043(3)  .106(5)  -.004(2)  -.013(3)  -.002(3)
 C7  .048(3)  .055(3)  .101(5)  -.006(2)  .011(3)  .015(3)
 C8  .062(3)  .068(3)  .063(3)  .013(3)  .028(3)  .007(3)
 C9  .076(3)  .082(4)  .051(3)  .012(3)  .014(3)  -.013(3)
 C10  .071(3)  .074(3)  .049(3)  .007(3)  -.001(2)  -.013(3)
 C11  .045(3)  .043(3)  .069(3)  .000(2)  -.005(2)  -.002(3)
 C12  .071(3)  .080(4)  .049(3)  .029(3)  -.009(2)  -.013(3)
 O1  .161(6)  .081(4)  .441(15)  -.001(4)  -.178(8)  -.005(6)
 O2  .361(13)  .175(7)  .227(9)  .170(8)  .153(9)  .116(7)
 O3  .108(3)  .069(3)  .137(4)  .036(2)  -.035(3)  -.010(3)
 O4  .127(4)  .140(4)  .177(6)  .063(4)  -.063(4)  -.087(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Cr N1 . 2.072(4) ?
 Cr N2 . 2.074(4) ?
 Cr N3 . 2.075(4) ?
 Cr N4 . 2.080(3) ?
 Cr N5 . 1.998(4) ?
 Cr N6 . 1.981(4) ?
 Cl O1 . 1.341(6) ?
 Cl O2 . 1.384(7) ?
 Cl O3 . 1.383(4) ?
 Cl O4 . 1.376(5) ?
 S1 C11 . 1.611(5) ?
 S2 C12 . 1.601(5) ?
 N1 C1 . 1.481(6) ?
 N1 C10 . 1.481(6) ?
 N2 C2 . 1.500(6) ?
 N2 C3 . 1.497(6) ?
 N3 C5 . 1.497(7) ?
 N3 C6 . 1.490(6) ?
 N4 C7 . 1.476(6) ?
 N4 C8 . 1.492(6) ?
 N5 C11 . 1.155(6) ?
 N6 C12 . 1.152(6) ?
 C1 C2 . 1.482(7) ?
 C3 C4 . 1.508(8) ?
 C4 C5 . 1.506(9) ?
 C6 C7 . 1.500(7) ?
 C8 C9 . 1.495(7) ?
 C9 C10 . 1.513(7) ?