#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006208.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_2006208
_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 7.7374(13)
_cell_length_b 8.5142(14)
_cell_length_c 9.0238(9)
_cell_angle_alpha 65.777(12)
_cell_angle_beta 69.777(11)
_cell_angle_gamma 83.540(13)
_cell_volume 508.41(14)
_cell_formula_units_Z 1
_cell_measurement_temperature 288.0(10)
_exptl_crystal_density_diffrn 1.5283
_diffrn_ambient_temperature 288.0(10)
_refine_ls_R_factor_obs  .0387
_refine_ls_wR_factor_obs  .1029
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  .0287(2) Uani d S 1 . Cr
 Cl  .0000  .0000  .0000  .0729(4) Uani d S 1 . Cl
 S  .89969(10)  .76101(10)  .62535(12)  .0607(3) Uani d . 1 . S
 O1  -.1144(18)  -.0529(15)  .1604(11)  .154(4) Uani d P  .50 . O
 O2  -.0044(15)  .1856(9)  -.0898(15)  .155(4) Uani d P  .50 . O
 O3  -.0797(13)  -.0680(14)  -.0901(14)  .149(4) Uani d P  .50 . O
 O4  .1781(11)  -.0406(16)  -.0372(19)  .153(4) Uani d P  .50 . O
 N1  .5781(3)  .6787(3)  .2504(3)  .0533(6) Uani d . 1 . N
 N2  .3427(3)  .6901(3)  .5581(3)  .0493(6) Uani d . 1 . N
 N3  .7106(3)  .5800(3)  .5317(3)  .0427(5) Uani d . 1 . N
 C1  .4443(6)  .8186(4)  .2485(5)  .0813(12) Uani d . 1 . C
 C2  .4098(5)  .8521(4)  .4060(6)  .0785(12) Uani d . 1 . C
 C3  .3266(4)  .7005(6)  .7219(6)  .0764(12) Uani d . 1 . C
 C4  .7374(5)  .4696(7)  .1266(5)  .0893(14) Uani d . 1 . C
 C5  .6029(5)  .6123(6)  .1160(4)  .0808(12) Uani d . 1 . C
 C6  .7951(3)  .6546(3)  .5678(3)  .0384(5) Uani d . 1 . C
 H1  .6894  .7245  .2288  .064 Uiso calc R 1 . H
 H2  .2264  .6695  .5655  .059 Uiso calc R 1 . H
 H1A  .3298  .7846  .2466  .098 Uiso calc R 1 . H
 H1B  .4937  .9224  .1464  .098 Uiso calc R 1 . H
 H2A  .5227  .8930  .4044  .094 Uiso calc R 1 . H
 H2B  .3186  .9396  .4100  .094 Uiso calc R 1 . H
 H3A  .2398  .7879  .7394  .092 Uiso calc R 1 . H
 H3B  .4454  .7348  .7151  .092 Uiso calc R 1 . H
 H4A  .8488  .5086  .1296  .107 Uiso calc R 1 . H
 H4B  .7700  .4499  .0219  .107 Uiso calc R 1 . H
 H5A  .6469  .7058  .0033  .097 Uiso calc R 1 . H
 H5B  .4849  .5701  .1293  .097 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  .0249(3)  .0270(3)  .0354(3)  -.0008(2)  -.0098(2)  -.0134(2)
 Cl  .0618(7)  .0664(7)  .0750(7)  -.0183(5)  .0063(5)  -.0319(6)
 S  .0424(4)  .0693(5)  .1024(6)  .0094(3)  -.0344(4)  -.0581(5)
 O1  .165(9)  .169(9)  .080(5)  -.084(8)  .034(5)  -.043(5)
 O2  .166(9)  .069(4)  .178(9)  -.016(5)  -.017(7)  -.029(5)
 O3  .140(7)  .183(9)  .178(8)  -.034(7)  -.049(6)  -.116(8)
 O4  .063(4)  .193(10)  .221(12)  .010(5)  -.038(6)  -.110(10)
 N1  .0446(12)  .0582(14)  .0427(12)  -.0130(10)  -.0150(10)  -.0023(10)
 N2  .0326(10)  .0466(12)  .081(2)  .0068(9)  -.0177(10)  -.0394(12)
 N3  .0327(10)  .0479(12)  .0534(12)  -.0023(9)  -.0147(9)  -.0245(10)
 C1  .075(2)  .050(2)  .091(3)  -.001(2)  -.045(2)  .013(2)
 C2  .063(2)  .0322(14)  .135(4)  .0113(14)  -.039(2)  -.026(2)
 C3  .043(2)  .110(3)  .119(3)  .011(2)  -.018(2)  -.096(3)
 C4  .052(2)  .169(5)  .072(2)  -.014(2)  .000(2)  -.084(3)
 C5  .067(2)  .132(4)  .0358(14)  -.029(2)  -.0122(14)  -.023(2)
 C6  .0277(11)  .0411(12)  .0491(13)  .0045(9)  -.0137(10)  -.0204(10)
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 . 2.051(2) ?
 Cr N1 2_666 2.051(2) ?
 Cr N2 . 2.046(2) ?
 Cr N2 2_666 2.046(2) ?
 Cr N3 . 1.983(2) ?
 Cr N3 2_666 1.983(2) ?
 Cl O1 . 1.323(7) ?
 Cl O1 2 1.323(7) ?
 Cl O2 . 1.453(8) ?
 Cl O2 2 1.453(8) ?
 Cl O3 . 1.480(7) ?
 Cl O3 2 1.480(7) ?
 Cl O4 . 1.342(8) ?
 Cl O4 2 1.342(8) ?
 S C6 . 1.608(3) ?
 N1 C1 . 1.486(5) ?
 N1 C5 . 1.484(5) ?
 N2 C2 . 1.473(4) ?
 N2 C3 . 1.479(4) ?
 N3 C6 . 1.161(3) ?
 C1 C2 . 1.492(6) ?
 C3 C4 2_666 1.510(6) ?
 C4 C5 . 1.502(6) ?
 C4 C3 2_666 1.510(6) ?
_cod_database_code 2006208