#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006661.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_2006661
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1585
_journal_page_last  1588
_publ_section_title
;
trans-Dichloro(1,4,8,11-tetrazacyclotetradecane)cobalt(III)
Chloride Tetrahydrate 0.47-Hydrochloride
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Sosa-Torres, Martha E.'
  "Toscano, Rub\'en A."
_chemical_name_common
;
trans-Dichlorocyclamcobalt(III) chloride, tetrahydrate, 0.47(HCl)
;
_chemical_formula_moiety  '(C10 H24 Cl2 Co N4 1+), Cl 1-, 4H2 O1, 0.47H1 Cl1'
_chemical_formula_sum  'C10 H32.47 Cl3.47 Co N4 O4'
_chemical_formula_iupac  '[Co Cl2 (C20 H24 N4)] Cl, 4H2 O1, 0.47H1 Cl1'
_chemical_formula_weight  454.81
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.393(2)
_cell_length_b  7.4330(10)
_cell_length_c  21.067(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.97(2)
_cell_angle_gamma  90.00
_cell_volume  1000.9(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.509
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0413
_refine_ls_wR_factor_obs  .0948
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
  Co  .5000  .0000  .5000  .02120(10)
  Uani d S 1 . Co
  Cl1  .23878(7)  .20309(7)  .49486(3)  .0321(2) Uani d . 1 . Cl
  Cl2  .1763(2)  .2511(2)  .68061(6)  .0666(5) Uani d P  .734(4) . Cl
  N1  .7152(3)  .1904(3)  .50221(10)  .0296(4) Uani d . 1 . N
  H1  .825(5)  .132(4)  .4972(13)  .036 Uiso d . 1 . H
  C2  .7181(4)  .2728(4)  .56615(14)  .0403(6) Uani d . 1 . C
  H2A  .605(5)  .352(5)  .5683(14)  .048 Uiso d . 1 . H
  H2B  .843(5)  .336(5)  .5735(15)  .048 Uiso d . 1 . H
  C3  .6882(4)  .1251(4)  .61340(13)  .0400(6) Uani d . 1 . C
  H3A  .802(5)  .034(4)  .6154(15)  .048 Uiso d . 1 . H
  H3B  .664(5)  .177(4)  .6582(15)  .048 Uiso d . 1 . H
  N4  .4982(3)  .0222(3)  .59369(9)  .0307(4) Uani d . 1 . N
  H4  .392(5)  .094(4)  .6011(13)  .037 Uiso d . 1 . H
  C5  .4729(4)  -.1408(4)  .63270(13)  .0430(6) Uani d . 1 . C
  H5A  .596(5)  -.216(5)  .6286(15)  .052 Uiso d . 1 . H
  H5B  .481(5)  -.104(5)  .6762(16)  .052 Uiso d . 1 . H
  C6  .2774(5)  -.2452(4)  .61388(15)  .0473(7) Uani d . 1 . C
  H6A  .151(6)  -.169(5)  .6171(16)  .057 Uiso d . 1 . H
  H6B  .262(6)  -.338(5)  .6468(16)  .057 Uiso d . 1 . H
  C7  .2843(4)  -.3275(3)  .54865(14)  .0405(6) Uani d . 1 . C
  H7A  .400(5)  -.393(5)  .5456(14)  .049 Uiso d . 1 . H
  H7B  .165(5)  -.414(5)  .5411(15)  .049 Uiso d . 1 . H
  O1  -.0108(4)  -.0838(5)  .7420(2)  .0704(8) Uani d D 1 . O
  H1A  .031(10)  .023(7)  .727(3)  .084 Uiso d PD  .74 . H
  H1B  -.093(9)  -.046(9)  .759(3)  .084 Uiso d PD  .74 . H
  H1C  .068(9)  -.116(9)  .763(3)  .084 Uiso d PD  .74 . H
  O2  .8588(5)  -.4502(5)  .6962(2)  .0836(9) Uani d D 1 . O
  H2C  .942(8)  -.525(6)  .691(3)  .100 Uiso d D 1 . H
  H2D  .909(9)  -.370(7)  .710(3)  .100 Uiso d D 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
  Co  .0135(2)  .0212(2)  .0289(2)  .00316(13)  .00015(12)  -.00136(15)
  Cl1  .0198(2)  .0282(3)  .0483(3)  .0076(2)  .0001(2)  -.0016(2)
  Cl2  .0530(7)  .0737(9)  .0734(8)  -.0007(5)  .0046(5)  -.0164(6)
  N1  .0191(7)  .0271(9)  .0427(11)  .0018(7)  .0018(7)  -.0019(8)
  C2  .0295(11)  .0365(13)  .055(2)  .0003(10)  -.0075(10)  -.0153(11)
  C3  .0325(11)  .0479(14)  .0395(13)  .0040(11)  -.0077(10)  -.0115(11)
  N4  .0247(8)  .0360(10)  .0313(9)  .0068(7)  -.0005(7)  -.0022(8)
  C5  .0429(13)  .051(2)  .0353(13)  .0086(12)  .0021(11)  .0088(11)
  C6  .0404(13)  .050(2)  .052(2)  -.0009(12)  .0136(12)  .0180(13)
  C7  .0315(11)  .0272(11)  .063(2)  -.0001(9)  .0055(11)  .0088(11)
  O1  .0537(15)  .080(2)  .078(2)  .0112(14)  .0087(13)  .001(2)
  O2  .075(2)  .080(2)  .096(2)  -.014(2)  .007(2)  .004(2)
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
  Co N1 3_656 1.974(2) no
  Co N1 . 1.974(2) yes
  Co N4 . 1.981(2) yes
  Co N4 3_656 1.981(2) no
  Co Cl1 . 2.2524(6) yes
  Co Cl1 3_656 2.2524(6) no
  N1 C7 3_656 1.478(3) no
  N1 C2 . 1.479(3) no
  N1 H1 .  .84(3) no
  C2 C3 . 1.497(4) no
  C2 H2A .  .93(3) no
  C2 H2B .  .94(3) no
  C3 N4 . 1.489(3) no
  C3 H3A .  .99(3) no
  C3 H3B . 1.03(3) no
  N4 C5 . 1.474(3) no
  N4 H4 .  .88(3) no
  C5 C6 . 1.518(4) no
  C5 H5A .  .97(3) no
  C5 H5B .  .96(3) no
  C6 C7 . 1.506(5) no
  C6 H6A .  .99(4) no
  C6 H6B .  .98(3) no
  C7 N1 3_656 1.478(3) no
  C7 H7A .  .89(3) no
  C7 H7B . 1.01(3) no
  O1 H1A .  .89(5) no
  O1 H1B .  .69(5) no
  O1 H1C .  .70(5) no
  O2 H2C .  .78(4) no
  O2 H2D .  .73(4) no
_cod_database_code 2006661