data_2010630
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  149
_journal_page_last  151
_publ_section_title
;
Redetermination of the double salt \D-[tris(ethylenediammine)cobalt(III)
trichloride]--sodium chloride--water (2/1/6)
;
loop_
_publ_author_name
  'Farrugia, Louis J.'
  'Peacock, Robert D.'
  'Stewart, Brian'
_chemical_formula_moiety  '2C6 H24 Co N6 3+, 6Cl 1-, H12 Cl 1 Na O6'
_chemical_formula_sum  'C12 H60 Cl7 Co2 N12 Na O6'
_chemical_formula_iupac  '[Co(C2 H8 N2)3]2 Cl6, Na1 Cl1, 6H2 O1'
_chemical_formula_weight  857.72
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 3'
_symmetry_space_group_name_Hall  'P 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
_cell_length_a  11.415(4)
_cell_length_b  11.415(4)
_cell_length_c  8.0552(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  909.0(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.567
_diffrn_ambient_temperature  291(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
  Co1  .0000  .0000  .0000  .0218(5) Uani d S 1 . . Co
  Cl1  .0510(3)  .2329(3)  .5216(4)  .0345(6) Uani d . 1 . . Cl
  C11  -.1076(11)  .1688(11)  -.0846(13)  .036(2) Uani d . 1 . . C
  H11A  -.1883  .1715  -.1157  .043 Uiso calc R 1 . . H
  H11B  -.0302  .2446  -.1366  .043 Uiso calc R 1 . . H
  C12  -.0913(11)  .1778(10)  .1005(12)  .033(2) Uani d . 1 . . C
  H12A  -.0682  .2672  .1395  .040 Uiso calc R 1 . . H
  H12B  -.1742  .1114  .1545  .040 Uiso calc R 1 . . H
  N11  -.1187(6)  .0394(6)  -.1406(9)  .0261(14) Uani d . 1 . . N
  H11C  -.0935  .0462  -.2476  .031 Uiso calc R 1 . . H
  H11D  -.2050  -.0281  -.1319  .031 Uiso calc R 1 . . H
  N12  .0208(7)  .1496(7)  .1353(10)  .0319(16) Uani d . 1 . . N
  H12C  .0198  .1292  .2434  .038 Uiso calc R 1 . . H
  H12D  .1008  .2238  .1130  .038 Uiso calc R 1 . . H
  Co2  .3333  .6667  .5042(3)  .0238(5) Uani d S 1 . . Co
  Cl2  .2810(3)  .4338(3)  .0236(4)  .0394(7) Uani d . 1 . . Cl
  C21  .4369(12)  .4978(11)  .4160(12)  .037(2) Uani d . 1 . . C
  H21A  .5154  .4925  .3808  .045 Uiso calc R 1 . . H
  H21B  .3571  .4237  .3656  .045 Uiso calc R 1 . . H
  C22  .4245(11)  .4890(11)  .6063(13)  .037(2) Uani d . 1 . . C
  H22A  .4026  .4000  .6456  .044 Uiso calc R 1 . . H
  H22B  .5075  .5565  .6589  .044 Uiso calc R 1 . . H
  N21  .4507(7)  .6265(7)  .3659(10)  .0339(16) Uani d . 1 . . N
  H21C  .4275  .6227  .2585  .041 Uiso calc R 1 . . H
  H21D  .5374  .6927  .3774  .041 Uiso calc R 1 . . H
  N22  .3109(8)  .5159(8)  .6394(10)  .0377(17) Uani d . 1 . . N
  H22C  .3103  .5354  .7475  .045 Uiso calc R 1 . . H
  H22D  .2314  .4417  .6153  .045 Uiso calc R 1 . . H
  Na1A  .6667  .3333  .2632(10)  .0451(13) Uani d SP  .734(16) . . Na
  Na1B  .6667  .3333  .7626(8)  .0490(10) Uani d SP  .266(16) . . Na
  Cl3A  .6667  .3333  .7626(8)  .0490(10) Uani d SP  .734(16) . . Cl
  Cl3B  .6667  .3333  .2632(10)  .0451(13) Uani d SP  .266(16) . . Cl
  O1A  .7740(12)  .2424(13)  .4532(17)  .054(3) Uani d P  .734(16) . . O
  O1B  .777(2)  .251(2)  .581(3)  .026(6) Uiso d P  .266(16) . . O
  O2A  .8601(12)  .4447(12)  .0803(14)  .047(3) Uani d P  .734(16) . . O
  O2B  .863(3)  .437(3)  -.031(4)  .038(7) Uiso d P  .266(16) . . O
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
  Co1  .0212(6)  .0212(6)  .0230(9)  .0106(3)  .000  .000
  Cl1  .0421(12)  .0338(12)  .0230(10)  .0155(9)  .0010(8)  .0016(8)
  C11  .042(5)  .040(6)  .037(5)  .029(5)  .007(4)  .006(4)
  C12  .045(5)  .031(5)  .027(4)  .022(4)  -.001(4)  -.005(4)
  N11  .031(3)  .029(3)  .019(3)  .015(3)  -.001(3)  -.001(3)
  N12  .033(3)  .028(3)  .030(4)  .013(3)  .001(3)  -.004(3)
  Co2  .0223(6)  .0223(6)  .0267(10)  .0112(3)  .000  .000
  Cl2  .0450(12)  .0356(13)  .0331(12)  .0166(10)  .0003(9)  -.0010(9)
  C21  .051(6)  .051(6)  .028(5)  .040(5)  .002(4)  -.003(4)
  C22  .042(5)  .034(5)  .043(5)  .025(4)  -.002(5)  .006(4)
  N21  .035(3)  .036(3)  .029(4)  .016(3)  -.001(3)  .001(3)
  N22  .041(4)  .044(4)  .029(4)  .022(3)  .000(3)  .001(3)
  Na1A  .0456(15)  .0456(15)  .044(3)  .0228(7)  .000  .000
  Na1B  .0556(13)  .0556(13)  .036(2)  .0278(7)  .000  .000
  Cl3A  .0556(13)  .0556(13)  .036(2)  .0278(7)  .000  .000
  Cl3B  .0456(15)  .0456(15)  .044(3)  .0228(7)  .000  .000
  O1A  .051(6)  .051(7)  .058(8)  .022(5)  -.001(6)  .005(6)
  O2A  .058(7)  .050(6)  .024(6)  .021(5)  -.004(4)  .003(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
  Co1 N12 2 1.938(7) ?
  Co1 N12 . 1.938(7) y
  Co1 N12 3 1.938(7) ?
  Co1 N11 2 1.983(7) ?
  Co1 N11 . 1.983(7) y
  Co1 N11 3 1.983(7) ?
  C11 N11 . 1.487(12) y
  C11 C12 . 1.499(14) y
  C12 N12 . 1.494(12) y
  Co2 N22 3_565 1.942(8) ?
  Co2 N22 2_665 1.942(8) ?
  Co2 N22 . 1.942(8) y
  Co2 N21 2_665 1.965(8) ?
  Co2 N21 3_565 1.965(8) ?
  Co2 N21 . 1.965(8) y
  C21 N21 . 1.454(12) y
  C21 C22 . 1.538(14) y
  C22 N22 . 1.498(13) y
  Na1A O2A 3_665 2.420(12) ?
  Na1A O2A . 2.420(12) y
  Na1A O2A 2_655 2.420(12) ?
  Na1A O1A . 2.488(13) y
  Na1A O1A 2_655 2.488(13) ?
  Na1A O1A 3_665 2.488(13) ?
  Na1A Na1B . 4.023(10) y
  Na1A Na1B 1_554 4.032(10) ?
  Na1B O1B . 2.41(2) y
  Na1B O1B 3_665 2.41(2) ?
  Na1B O1B 2_655 2.41(2) ?
  Na1B O2B 1_556 2.55(3) y
  Na1B O2B 3_666 2.55(3) ?
  Na1B O2B 2_656 2.55(3) ?
  Na1B Na1A 1_556 4.032(10) ?
  O1A O1B . 1.03(3) y
  O2A O2B .  .90(3) y
  O2B Na1B 1_554 2.55(3) ?