#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009051.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_2009051
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1631
_journal_page_last  1634
_publ_section_title
;
Bis[(2-chloroethyl)diisopropylammonium] tetrachlorocobaltate(II)
;
_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
  'Mahmoudkhani, Amir H.'
  'Langer, Vratislav'
_chemical_formula_moiety  '2(C8 H19 Cl N), CoCl4'
_chemical_formula_sum  'C16 H38 Cl6 Co N2'
_chemical_formula_iupac  '(C8 H19 Cl N)2 [Co1 Cl4]'
_chemical_formula_weight  530.11
_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  8.02570(10)
_cell_length_b  25.8793(3)
_cell_length_c  12.11960(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.7901(2)
_cell_angle_gamma  90.00
_cell_volume  2508.44(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.404
_diffrn_ambient_temperature  203(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  .68199(5)  .135005(13)  .78312(3)  .02748(10) Uani d . 1 . . Co
  Cl1  .19073(18)  .07970(5)  .43215(8)  .0824(4) Uani d . 1 B . Cl
  Cl2  .12653(14)  .14769(4) 1.18859(8)  .0592(3) Uani d . 1 . . Cl
  Cl3  .76190(11)  .08742(3)  .63940(6)  .0448(2) Uani d . 1 . . Cl
  Cl4  .73895(11)  .09577(3)  .94940(6)  .04198(19) Uani d . 1 . . Cl
  Cl5  .79762(11)  .21587(3)  .78909(6)  .0433(2) Uani d . 1 . . Cl
  Cl6  .39845(9)  .14583(3)  .75669(6)  .03627(17) Uani d . 1 . . Cl
  N1  .2748(3)  .02735(9)  .74460(19)  .0303(5) Uani d . 1 . . N
  H1  .3563  .0522  .7567  .030(8) Uiso calc R 1 A 1 H
  N2  .3070(3)  .24053(8) 1.03794(18)  .0251(5) Uani d . 1 . . N
  H2  .2861  .2461 1.1105  .041(9) Uiso calc R 1 . . H
  C11  .3049(5)  .04857(15)  .5465(3)  .0505(9) Uani d . 1 . . C
  H11A  .3523  .0160  .5224  .061 Uiso calc R 1 B . H
  H11B  .3969  .0708  .5764  .061 Uiso calc R 1 . . H
  C12  .1873(4)  .03849(12)  .6333(2)  .0372(7) Uani d . 1 B . C
  H12A  .1159  .0090  .6104  .045 Uiso calc R 1 . . H
  H12B  .1149  .0687  .6392  .045 Uiso calc R 1 . . H
  C13  .1502(5)  .0358(2)  .8332(3)  .0714(13) Uani d . 1 B . C
  H13  .0909  .0676  .8070  .086 Uiso calc R 1 . . H
  C14  .2269(7)  .05098(17)  .9370(4)  .0786(15) Uani d . 1 . . C
  H14A  .2734  .0209  .9761  .118 Uiso calc R 1 B . H
  H14B  .1444  .0670  .9801  .118 Uiso calc R 1 . . H
  H14C  .3156  .0755  .9263  .118 Uiso calc R 1 . . H
  C15  .0125(4)  -.00384(14)  .8260(3)  .0519(9) Uani d . 1 . . C
  H15A  .0581  -.0373  .8486  .078 Uiso calc R 1 B . H
  H15B  -.0371  -.0059  .7503  .078 Uiso calc R 1 . . H
  H15C  -.0724  .0061  .8744  .078 Uiso calc R 1 . . H
  C21  .0548(4)  .18565(13) 1.0703(3)  .0484(8) Uani d . 1 . . C
  H21A  -.0357  .1671 1.0278  .058 Uiso calc R 1 . . H
  H21B  .0090  .2183 1.0956  .058 Uiso calc R 1 . . H
  C22  .1909(4)  .19720(11)  .9960(2)  .0341(6) Uani d . 1 . . C
  H22A  .1396  .2065  .9224  .041 Uiso calc R 1 . . H
  H22B  .2572  .1658  .9879  .041 Uiso calc R 1 . . H
  C23  .2673(4)  .29111(10)  .9770(2)  .0339(6) Uani d . 1 . . C
  H23  .3357  .3185 1.0156  .041 Uiso calc R 1 . . H
  C24  .0836(4)  .30568(12)  .9829(3)  .0399(7) Uani d . 1 . . C
  H24A  .0648  .3404  .9543  .060 Uiso calc R 1 . . H
  H24B  .0561  .3043 1.0593  .060 Uiso calc R 1 . . H
  H24C  .0134  .2816  .9389  .060 Uiso calc R 1 . . H
  C25  .3182(5)  .28808(13)  .8588(3)  .0479(8) Uani d . 1 . . C
  H25A  .4375  .2818  .8602  .072 Uiso calc R 1 . . H
  H25B  .2913  .3204  .8209  .072 Uiso calc R 1 . . H
  H25C  .2581  .2601  .8199  .072 Uiso calc R 1 . . H
  C26  .4911(4)  .22440(12) 1.0397(3)  .0365(7) Uani d . 1 . . C
  H26  .5132  .2118  .9652  .044 Uiso calc R 1 . . H
  C27  .6061(4)  .27043(14) 1.0697(3)  .0515(9) Uani d . 1 . . C
  H27A  .5764  .2856 1.1386  .077 Uiso calc R 1 . . H
  H27B  .5933  .2961 1.0112  .077 Uiso calc R 1 . . H
  H27C  .7213  .2588 1.0783  .077 Uiso calc R 1 . . H
  C28  .5238(4)  .18054(13) 1.1227(3)  .0447(8) Uani d . 1 . . C
  H28A  .5004  .1923 1.1958  .067 Uiso calc R 1 . . H
  H28B  .6398  .1699 1.1239  .067 Uiso calc R 1 . . H
  H28C  .4518  .1515 1.1011  .067 Uiso calc R 1 . . H
  C18  .5444(7)  -.0155(2)  .7599(7)  .0411(16) Uani d PD  .640(12) B 1 C
  H181  .5828  .0126  .8087  .062 Uiso calc PR  .640(12) B 1 H
  H182  .5647  -.0069  .6843  .062 Uiso calc PR  .640(12) B 1 H
  H183  .6045  -.0468  .7819  .062 Uiso calc PR  .640(12) B 1 H
  C16  .3589(7)  -.02380(19)  .7675(6)  .0315(14) Uani d PD  .640(12) B 1 C
  H16  .3404  -.0346  .8439  .038 Uiso calc PR  .640(12) B 1 H
  C17  .308(2)  -.0700(6)  .686(2)  .066(6) Uani d PD  .640(12) B 1 C
  H171  .2022  -.0844  .7037  .099 Uiso calc PR  .640(12) B 1 H
  H172  .3937  -.0965  .6933  .099 Uiso calc PR  .640(12) B 1 H
  H173  .2978  -.0573  .6102  .099 Uiso calc PR  .640(12) B 1 H
  C8  .5343(13)  -.0234(4)  .8278(10)  .044(3) Uani d PD  .360(12) B 2 C
  H8A  .5978  .0082  .8422  .065 Uiso calc PR  .360(12) B 2 H
  H8B  .6103  -.0517  .8168  .065 Uiso calc PR  .360(12) B 2 H
  H8C  .4706  -.0310  .8904  .065 Uiso calc PR  .360(12) B 2 H
  C6  .4175(15)  -.0166(3)  .7261(9)  .033(2) Uani d PD  .360(12) B 2 C
  H6  .4794  -.0083  .6611  .039 Uiso calc PR  .360(12) B 2 H
  C7  .297(3)  -.0635(9)  .701(3)  .040(4) Uani d PD  .360(12) B 2 C
  H7A  .3390  -.0934  .7431  .059 Uiso calc PR  .360(12) B 2 H
  H7B  .2896  -.0714  .6229  .059 Uiso calc PR  .360(12) B 2 H
  H7C  .1862  -.0549  .7229  .059 Uiso calc PR  .360(12) B 2 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
  Co1  .0306(2)  .02492(18)  .02723(19)  -.00207(15)  .00406(15)  .00232(14)
  Cl1  .1200(10)  .0883(8)  .0355(5)  -.0231(7)  -.0140(6)  .0211(5)
  Cl2  .0755(7)  .0507(5)  .0541(5)  -.0026(4)  .0223(5)  .0116(4)
  Cl3  .0518(5)  .0491(4)  .0336(4)  .0202(4)  .0051(3)  -.0027(3)
  Cl4  .0617(5)  .0335(4)  .0307(4)  .0013(3)  .0035(3)  .0071(3)
  Cl5  .0582(5)  .0380(4)  .0324(4)  -.0226(4)  -.0048(3)  .0068(3)
  Cl6  .0306(4)  .0341(4)  .0449(4)  .0002(3)  .0078(3)  -.0007(3)
  N1  .0349(13)  .0278(11)  .0276(12)  -.0076(10)  -.0005(10)  -.0004(9)
  N2  .0276(12)  .0247(10)  .0228(11)  -.0001(9)  .0014(9)  -.0036(8)
  C11  .055(2)  .065(2)  .0316(17)  -.0087(18)  .0021(15)  .0001(15)
  C12  .0394(17)  .0418(16)  .0295(15)  -.0022(13)  -.0023(13)  .0028(12)
  C13  .060(3)  .114(4)  .043(2)  -.039(3)  .0197(19)  -.011(2)
  C14  .111(4)  .066(3)  .066(3)  -.037(3)  .053(3)  -.029(2)
  C15  .0391(19)  .0470(19)  .070(2)  -.0060(15)  .0078(17)  .0208(18)
  C21  .0431(19)  .0413(18)  .061(2)  -.0090(15)  .0045(17)  .0063(16)
  C22  .0407(17)  .0272(14)  .0334(15)  -.0053(12)  -.0032(13)  -.0040(11)
  C23  .0433(17)  .0230(13)  .0349(15)  -.0012(12)  .0010(13)  .0009(11)
  C24  .0433(18)  .0312(15)  .0437(18)  .0071(13)  -.0049(14)  -.0034(13)
  C25  .068(2)  .0393(17)  .0363(17)  .0056(16)  .0079(16)  .0114(14)
  C26  .0300(15)  .0445(17)  .0350(16)  .0066(13)  .0034(13)  -.0033(13)
  C27  .0312(17)  .061(2)  .062(2)  -.0071(15)  -.0012(16)  -.0031(18)
  C28  .0433(19)  .0454(18)  .0440(19)  .0179(15)  -.0038(15)  .0001(14)
  C18  .036(3)  .039(3)  .049(4)  .003(2)  .005(3)  .001(3)
  C16  .034(3)  .026(2)  .035(3)  .000(2)  .003(2)  .002(2)
  C17  .111(11)  .026(5)  .061(8)  -.001(5)  -.001(6)  -.026(4)
  C8  .050(6)  .039(5)  .041(7)  .000(4)  .000(5)  .004(4)
  C6  .033(6)  .031(4)  .034(5)  -.005(4)  .004(4)  .000(4)
  C7  .062(10)  .014(6)  .041(9)  .002(6)  .001(6)  -.018(6)
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 Cl4 . 2.2688(8) yes
  Co1 Cl3 . 2.2689(8) yes
  Co1 Cl5 . 2.2881(8) yes
  Co1 Cl6 . 2.2886(8) yes
  Cl1 C11 . 1.789(4) ?
  Cl2 C21 . 1.793(4) ?
  N1 C12 . 1.496(4) ?
  N1 C16 . 1.502(5) ?
  N1 C13 . 1.542(5) ?
  N1 C6 . 1.642(11) ?
  N1 H1 .  .9200 ?
  N2 C22 . 1.518(3) ?
  N2 C23 . 1.524(3) ?
  N2 C26 . 1.534(4) ?
  N2 H2 .  .9200 ?
  C11 C12 . 1.494(5) ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C13 C14 . 1.410(6) ?
  C13 C15 . 1.505(5) ?
  C13 H13 .  .9900 ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C14 H14C .  .9700 ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C15 H15C .  .9700 ?
  C21 C22 . 1.503(5) ?
  C21 H21A .  .9800 ?
  C21 H21B .  .9800 ?
  C22 H22A .  .9800 ?
  C22 H22B .  .9800 ?
  C23 C25 . 1.524(4) ?
  C23 C24 . 1.529(4) ?
  C23 H23 .  .9900 ?
  C24 H24A .  .9700 ?
  C24 H24B .  .9700 ?
  C24 H24C .  .9700 ?
  C25 H25A .  .9700 ?
  C25 H25B .  .9700 ?
  C25 H25C .  .9700 ?
  C26 C28 . 1.524(4) ?
  C26 C27 . 1.532(4) ?
  C26 H26 .  .9900 ?
  C27 H27A .  .9700 ?
  C27 H27B .  .9700 ?
  C27 H27C .  .9700 ?
  C28 H28A .  .9700 ?
  C28 H28B .  .9700 ?
  C28 H28C .  .9700 ?
  C18 C16 . 1.514(8) ?
  C18 H181 .  .9700 ?
  C18 H182 .  .9700 ?
  C18 H183 .  .9700 ?
  C16 C17 . 1.583(12) ?
  C16 H16 .  .9900 ?
  C17 H171 .  .9700 ?
  C17 H172 .  .9700 ?
  C17 H173 .  .9700 ?
  C8 C6 . 1.495(12) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C8 H8C .  .9700 ?
  C6 C7 . 1.569(15) ?
  C6 H6 .  .9900 ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C7 H7C .  .9700 ?