#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012056.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_2012056
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  721
_journal_page_last  722
_publ_section_title
;
Complex of cobalt(II) bromide with hexamethylphosphoric triamide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Suzuki, Honoh'
  'Yuriko, Abe'
  'Ishiguro, Shin-ichi'
_chemical_formula_moiety  'C12 H36 Br2 Co N6 O2 P2'
_chemical_formula_sum  'C12 H36 Br2 Co N6 O2 P2'
_chemical_formula_iupac  '[CoBr2 (C6 H18 N3 OP)2 ]'
_chemical_formula_weight  577.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  23.525(7)
_cell_length_b  8.2344(8)
_cell_length_c  15.841(5)
_cell_angle_alpha  90.00
_cell_angle_beta  127.996(14)
_cell_angle_gamma  90.00
_cell_volume  2418.2(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.585
_diffrn_ambient_temperature  296(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Co  .5000  -.19115(12)  .7500  .0328(3) Uani d S 1 . . Co
  Br  .59563(4)  -.34159(10)  .77117(7)  .0623(3) Uani d . 1 . . Br
  O  .4595(2)  -.0560(5)  .6231(3)  .0409(9) Uani d . 1 . . O
  P  .39998(7)  .05738(17)  .54490(11)  .0326(3) Uani d . 1 . . P
  N1  .3482(3)  .1162(7)  .5758(4)  .0433(12) Uani d . 1 . . N
  N2  .4331(3)  .2236(6)  .5370(5)  .0434(12) Uani d . 1 . . N
  N3  .3494(3)  -.0322(7)  .4283(4)  .0476(12) Uani d . 1 . . N
  C1  .3846(4)  .1891(10)  .6824(6)  .061(2) Uani d . 1 . . C
  H1A  .3526  .2648  .6801  .091 Uiso calc R 1 . . H
  H1B  .4273  .2448  .7030  .091 Uiso calc R 1 . . H
  H1C  .3976  .1053  .7335  .091 Uiso calc R 1 . . H
  C2  .2838(4)  .0292(11)  .5379(7)  .066(2) Uani d . 1 . . C
  H2A  .2963  -.0694  .5780  .098 Uiso calc R 1 . . H
  H2B  .2579  .0037  .4634  .098 Uiso calc R 1 . . H
  H2C  .2541  .0950  .5467  .098 Uiso calc R 1 . . H
  C3  .4958(4)  .2190(10)  .5388(7)  .0536(17) Uani d . 1 . . C
  H3A  .4807  .2366  .4677  .080 Uiso calc R 1 . . H
  H3B  .5188  .1149  .5642  .080 Uiso calc R 1 . . H
  H3C  .5292  .3025  .5855  .080 Uiso calc R 1 . . H
  C4  .3988(5)  .3856(9)  .5063(8)  .071(3) Uani d . 1 . . C
  H4A  .4343  .4666  .5520  .107 Uiso calc R 1 . . H
  H4B  .3613  .3879  .5138  .107 Uiso calc R 1 . . H
  H4C  .3785  .4077  .4332  .107 Uiso calc R 1 . . H
  C5  .3018(5)  .0596(14)  .3303(6)  .080(3) Uani d . 1 . . C
  H5A  .3029  .0143  .2755  .120 Uiso calc R 1 . . H
  H5B  .3175  .1707  .3426  .120 Uiso calc R 1 . . H
  H5C  .2535  .0548  .3079  .120 Uiso calc R 1 . . H
  C6  .3353(5)  -.2058(9)  .4187(7)  .065(2) Uani d . 1 . . C
  H6A  .2884  -.2243  .3997  .098 Uiso calc R 1 . . H
  H6B  .3711  -.2576  .4859  .098 Uiso calc R 1 . . H
  H6C  .3369  -.2500  .3642  .098 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
  Co  .0345(5)  .0272(5)  .0296(5)  .000  .0161(5)  .000
  Br  .0635(5)  .0594(5)  .0634(5)  .0289(4)  .0388(4)  .0141(4)
  O  .040(2)  .043(2)  .035(2)  .0120(18)  .0203(19)  .0118(19)
  P  .0313(7)  .0316(7)  .0319(7)  .0055(5)  .0180(6)  .0042(6)
  N1  .041(3)  .053(3)  .044(3)  .008(2)  .030(2)  .004(3)
  N2  .045(3)  .032(2)  .058(3)  .008(2)  .034(3)  .009(2)
  N3  .051(3)  .045(3)  .033(3)  .004(2)  .019(2)  .001(2)
  C1  .059(4)  .073(5)  .053(4)  .008(4)  .036(4)  -.010(4)
  C2  .039(3)  .077(5)  .077(5)  .005(4)  .034(4)  .004(5)
  C3  .054(4)  .057(4)  .064(5)  .000(3)  .043(4)  .008(4)
  C4  .076(5)  .041(4)  .111(8)  .020(4)  .065(6)  .028(5)
  C5  .066(5)  .108(8)  .032(3)  .009(5)  .014(4)  .010(5)
  C6  .062(5)  .050(4)  .063(5)  -.008(4)  .028(4)  -.021(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
  Co Br 2_656 2.4041(10) no
  Co Br . 2.4041(10) yes
  Co O 2_656 1.957(4) no
  Co O . 1.957(4) yes
  O P . 1.493(4) yes
  P N1 . 1.641(5) yes
  P N2 . 1.618(5) yes
  P N3 . 1.633(6) yes
  N1 C1 . 1.472(9) yes
  N1 C2 . 1.431(9) yes
  N2 C3 . 1.458(8) yes
  N2 C4 . 1.478(8) yes
  N3 C5 . 1.447(9) yes
  N3 C6 . 1.454(9) yes
  C1 H1A .  .9600 no
  C1 H1B .  .9600 no
  C1 H1C .  .9600 no
  C2 H2A .  .9600 no
  C2 H2B .  .9600 no
  C2 H2C .  .9600 no
  C3 H3A .  .9600 no
  C3 H3B .  .9600 no
  C3 H3C .  .9600 no
  C4 H4A .  .9600 no
  C4 H4B .  .9600 no
  C4 H4C .  .9600 no
  C5 H5A .  .9600 no
  C5 H5B .  .9600 no
  C5 H5C .  .9600 no
  C6 H6A .  .9600 no
  C6 H6B .  .9600 no
  C6 H6C .  .9600 no
_cod_database_code 2012056