#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006209.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_2006209
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_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
   'trans-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 triclinic
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a 7.6925(14)
_cell_length_b 8.471(2)
_cell_length_c 8.9387(8)
_cell_angle_alpha 65.930(15)
_cell_angle_beta 69.870(12)
_cell_angle_gamma 83.86(2)
_cell_volume 498.96(15)
_cell_formula_units_Z 1
_cell_measurement_temperature 173(2)
_exptl_crystal_density_diffrn 1.557
_diffrn_ambient_temperature 173(2)
_refine_ls_R_factor_obs  .0300
_refine_ls_wR_factor_obs  .0811
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  .5000  .5000  .5000  .01765(15) Uani d S 1 . Cr
 Cl  .0000  .0000  .0000  .0437(2) Uani d S 1 . Cl
 S  .90396(7)  .76365(7)  .62567(8)  .0350(2) Uani d . 1 . S
 O1  -.1152(7)  -.0554(7)  .1680(6)  .0759(14) Uani d P  .50 . O
 O2  -.0080(8)  .1897(5)  -.0897(7)  .088(2) Uani d P  .50 . O
 O3  -.0834(7)  -.0685(7)  -.0932(7)  .0797(14) Uani d P  .50 . O
 O4  .1806(6)  -.0416(8)  -.0357(9)  .088(2) Uani d P  .50 . O
 N1  .5784(2)  .6846(2)  .2493(2)  .0305(4) Uani d . 1 . N
 N2  .3442(2)  .6889(2)  .5642(2)  .0289(4) Uani d . 1 . N
 N3  .7134(2)  .5766(2)  .5341(2)  .0263(4) Uani d . 1 . N
 C1  .4446(4)  .8249(3)  .2506(3)  .0449(6) Uani d . 1 . C
 C2  .4122(3)  .8546(3)  .4125(4)  .0428(6) Uani d . 1 . C
 C3  .3292(3)  .6954(3)  .7316(3)  .0422(6) Uani d . 1 . C
 C4  .2643(3)  .5218(4)  .8825(3)  .0478(6) Uani d . 1 . C
 C5  .4000(3)  .3781(4)  .8887(3)  .0434(6) Uani d . 1 . C
 C6  .7983(2)  .6537(2)  .5695(2)  .0234(4) Uani d . 1 . C
 H1  .6935(2)  .7306(2)  .2271(2)  .037 Uiso calc R 1 . H
 H2  .2243(2)  .6690(2)  .5717(2)  .035 Uiso calc R 1 . H
 H1A  .3264(4)  .7911(3)  .2487(3)  .054 Uiso calc R 1 . H
 H1B  .4953(4)  .9324(3)  .1468(3)  .054 Uiso calc R 1 . H
 H2A  .5290(3)  .8951(3)  .4111(4)  .051 Uiso calc R 1 . H
 H2B  .3193(3)  .9441(3)  .4192(4)  .051 Uiso calc R 1 . H
 H3A  .2406(3)  .7843(3)  .7520(3)  .051 Uiso calc R 1 . H
 H3B  .4515(3)  .7297(3)  .7251(3)  .051 Uiso calc R 1 . H
 H4A  .2321(3)  .5389(4)  .9919(3)  .057 Uiso calc R 1 . H
 H4B  .1494(3)  .4831(4)  .8788(3)  .057 Uiso calc R 1 . H
 H5A  .5220(3)  .4208(4)  .8744(3)  .052 Uiso calc R 1 . H
 H5B  .3560(3)  .2807(4) 1.0036(3)  .052 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  .0152(2)  .0162(2)  .0239(2)  .00060(14)  -.0077(2)  -.0092(2)
 Cl  .0381(4)  .0380(4)  .0486(5)  -.0126(3)  .0037(3)  -.0224(4)
 S  .0247(3)  .0386(3)  .0601(4)  .0059(2)  -.0204(2)  -.0332(3)
 O1  .078(3)  .082(3)  .045(2)  -.041(3)  .013(2)  -.020(2)
 O2  .099(4)  .036(2)  .097(4)  -.011(2)  -.013(3)  -.009(2)
 O3  .079(3)  .097(4)  .082(3)  -.029(3)  -.022(3)  -.051(3)
 O4  .034(2)  .104(4)  .137(5)  .001(2)  -.018(3)  -.067(4)
 N1  .0268(8)  .0311(9)  .0286(9)  -.0056(7)  -.0106(7)  -.0042(7)
 N2  .0209(7)  .0266(8)  .0472(10)  .0048(6)  -.0123(7)  -.0225(8)
 N3  .0207(7)  .0286(8)  .0346(9)  .0008(6)  -.0107(7)  -.0158(7)
 C1  .0424(12)  .0284(11)  .0526(14)  .0016(9)  -.0252(11)  .0024(10)
 C2  .0379(12)  .0189(9)  .072(2)  .0072(9)  -.0230(12)  -.0159(10)
 C3  .0270(10)  .0580(14)  .063(2)  .0053(10)  -.0114(10)  -.0490(13)
 C4  .0313(11)  .084(2)  .0398(13)  -.0079(12)  -.0019(10)  -.0415(14)
 C5  .0382(12)  .066(2)  .0248(10)  -.0125(11)  -.0100(9)  -.0135(10)
 C6  .0174(8)  .0233(9)  .0302(10)  .0036(7)  -.0090(7)  -.0111(8)
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 . 2.060(2) ?
 Cr N1 2_666 2.060(2) ?
 Cr N2 . 2.048(2) ?
 Cr N2 2_666 2.048(2) ?
 Cr N3 . 1.985(2) ?
 Cr N3 2_666 1.985(2) ?
 Cl O1 . 1.363(4) ?
 Cl O1 2 1.363(4) ?
 Cl O2 . 1.480(4) ?
 Cl O2 2 1.480(4) ?
 Cl O3 . 1.511(4) ?
 Cl O3 2 1.511(4) ?
 Cl O4 . 1.356(4) ?
 Cl O4 2 1.356(4) ?
 S C6 . 1.614(2) ?
 N1 C1 . 1.488(3) ?
 N1 C5 2_666 1.485(3) ?
 N2 C2 . 1.483(3) ?
 N2 C3 . 1.484(3) ?
 N3 C6 . 1.165(2) ?
 C1 C2 . 1.501(4) ?
 C3 C4 . 1.519(4) ?
 C4 C5 . 1.512(4) ?
 C5 N1 2_666 1.485(3) ?
_cod_database_code 2006209