data_2011206
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  919
_journal_page_last  920
_publ_section_title
;
Dichloro(clemizole)cobalt(II)
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Braitenbach, Kristin'
_chemical_name_common  'clemizoledichlorocobalt(II)'
_chemical_formula_moiety  'C19 H20 Cl3 Co N3'
_chemical_formula_sum  'C19 H20 Cl3 Co N3'
_chemical_formula_iupac  '[Co Cl2 (C19 H20 Cl1 N3)]'
_chemical_formula_weight  455.66
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  9.647(6)
_cell_length_b  12.675(6)
_cell_length_c  16.359(5)
_cell_angle_alpha  90.00
_cell_angle_beta  93.77(4)
_cell_angle_gamma  90.00
_cell_volume  1996(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.516
_diffrn_ambient_temperature  170(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  .84005(8)  .49515(8)  .68276(5)  .0383(3) Uani d . 1 A . Co
  Cl1  .1710(2) 1.07964(15)  .60736(13)  .0659(6) Uani d . 1 A . Cl
  Cl2  .91205(18)  .33425(15)  .64955(11)  .0542(5) Uani d . 1 . . Cl
  Cl3 1.00581(18)  .61391(15)  .70886(12)  .0571(5) Uani d . 1 . . Cl
  N1  .4642(5)  .6056(4)  .5979(3)  .0398(14) Uani d . 1 A . N
  N2  .6872(5)  .5596(4)  .6135(3)  .0341(13) Uani d . 1 A . N
  N3  .6877(5)  .4875(4)  .7708(3)  .0371(13) Uani d D 1 . . N
  C1  .5240(6)  .6347(5)  .5259(4)  .0371(17) Uani d . 1 . . C
  C2  .4696(7)  .6844(5)  .4549(4)  .0408(17) Uani d . 1 . . C
  H2  .3744  .7036  .4477  .049 Uiso calc R 1 . . H
  C3  .5608(7)  .7042(6)  .3959(4)  .0513(19) Uani d . 1 . . C
  H3  .5281  .7393  .3471  .062 Uiso calc R 1 . . H
  C4  .7011(7)  .6743(5)  .4054(4)  .0446(18) Uani d . 1 . . C
  H4  .7602  .6875  .3623  .054 Uiso calc R 1 . . H
  C5  .7544(7)  .6259(5)  .4763(4)  .0405(17) Uani d . 1 . . C
  H5  .8498  .6073  .4834  .049 Uiso calc R 1 . . H
  C6  .6637(6)  .6055(5)  .5369(4)  .0366(16) Uani d . 1 . . C
  C7  .5645(6)  .5611(5)  .6470(4)  .0353(16) Uani d . 1 . . C
  C8  .3168(6)  .6190(5)  .6155(4)  .0415(17) Uani d . 1 . . C
  H8A  .3015  .5876  .6695  .050 Uiso calc R 1 A . H
  H8B  .2574  .5806  .5736  .050 Uiso calc R 1 . . H
  C9  .2739(6)  .7344(5)  .6157(4)  .0346(15) Uani d . 1 A . C
  C10  .3348(6)  .8014(6)  .6741(4)  .0413(17) Uani d . 1 . . C
  H10  .4006  .7748  .7147  .050 Uiso calc R 1 A . H
  C11  .3004(7)  .9063(6)  .6735(4)  .0437(18) Uani d . 1 A . C
  H11  .3405  .9523  .7144  .052 Uiso calc R 1 . . H
  C12  .2073(7)  .9447(5)  .6132(4)  .0400(18) Uani d . 1 . . C
  C13  .1423(7)  .8783(6)  .5565(4)  .0485(19) Uani d . 1 A . C
  H13  .0748  .9047  .5168  .058 Uiso calc R 1 . . H
  C14  .1766(6)  .7724(6)  .5579(4)  .0414(17) Uani d . 1 . . C
  H14  .1327  .7257  .5188  .050 Uiso calc R 1 A . H
  C15  .5513(7)  .5190(6)  .7311(4)  .057(2) Uani d . 1 A . C
  H15A  .5091  .5736  .7649  .069 Uiso calc R 1 . . H
  H15B  .4885  .4572  .7282  .069 Uiso calc R 1 . . H
  C16  .7306(12)  .5653(7)  .8370(5)  .050(3) Uani d PDU  .76 A 1 C
  H16A  .6515  .5831  .8700  .059 Uiso calc PR  .76 A 1 H
  H16B  .7668  .6309  .8134  .059 Uiso calc PR  .76 A 1 H
  C17  .8437(10)  .5083(8)  .8886(6)  .056(3) Uani d PDU  .76 A 1 C
  H17A  .9363  .5244  .8690  .067 Uiso calc PR  .76 A 1 H
  H17B  .8427  .5295  .9468  .067 Uiso calc PR  .76 A 1 H
  C18  .8108(11)  .3928(9)  .8785(7)  .068(3) Uani d PDU  .76 A 1 C
  H18A  .7892  .3614  .9316  .081 Uiso calc PR  .76 A 1 H
  H18B  .8905  .3546  .8574  .081 Uiso calc PR  .76 A 1 H
  C19  .6855(10)  .3869(7)  .8177(6)  .052(3) Uani d PDU  .76 A 1 C
  H19A  .6927  .3255  .7807  .062 Uiso calc PR  .76 A 1 H
  H19B  .5987  .3806  .8464  .062 Uiso calc PR  .76 A 1 H
  C16'  .727(5)  .534(3)  .8521(13)  .051(6) Uiso d PDU  .24 A 2 C
  H16C  .6464  .5403  .8863  .061 Uiso calc PR  .24 A 2 H
  H16D  .7707  .6046  .8472  .061 Uiso calc PR  .24 A 2 H
  C17'  .830(4)  .453(2)  .885(3)  .048(6) Uiso d PDU  .24 A 2 C
  H17C  .9241  .4688  .8680  .057 Uiso calc PR  .24 A 2 H
  H17D  .8330  .4507  .9458  .057 Uiso calc PR  .24 A 2 H
  C18'  .778(4)  .350(2)  .849(2)  .063(6) Uiso d PDU  .24 A 2 C
  H18C  .7447  .3043  .8929  .076 Uiso calc PR  .24 A 2 H
  H18D  .8538  .3132  .8231  .076 Uiso calc PR  .24 A 2 H
  C19'  .661(4)  .3744(12)  .787(2)  .046(6) Uiso d PDU  .24 A 2 C
  H19C  .6670  .3312  .7367  .055 Uiso calc PR  .24 A 2 H
  H19D  .5694  .3636  .8093  .055 Uiso calc PR  .24 A 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  .0285(4)  .0470(5)  .0400(5)  .0027(5)  .0065(3)  .0030(5)
  Cl1  .0694(14)  .0401(11)  .0922(16)  .0049(10)  .0347(12)  .0068(11)
  Cl2  .0467(11)  .0645(13)  .0505(11)  .0199(9)  -.0042(9)  -.0150(10)
  Cl3  .0399(10)  .0549(12)  .0766(14)  -.0089(9)  .0040(9)  .0162(11)
  N1  .031(3)  .038(3)  .051(4)  .002(3)  .008(3)  -.001(3)
  N2  .030(3)  .039(3)  .034(3)  .004(3)  .005(2)  .001(3)
  N3  .039(3)  .039(3)  .034(3)  .008(3)  .009(2)  .003(3)
  C1  .038(4)  .031(4)  .042(4)  -.010(3)  .006(3)  -.003(3)
  C2  .037(4)  .030(4)  .055(5)  .007(3)  -.002(3)  .006(4)
  C3  .051(5)  .054(5)  .048(5)  .005(4)  -.001(4)  .014(4)
  C4  .053(5)  .032(4)  .049(5)  -.004(4)  .011(4)  .004(4)
  C5  .038(4)  .030(4)  .053(5)  -.002(3)  .004(3)  .000(3)
  C6  .032(4)  .034(4)  .044(4)  -.005(3)  .012(3)  -.004(3)
  C7  .033(4)  .036(4)  .038(4)  -.006(3)  .011(3)  -.004(3)
  C8  .028(4)  .040(4)  .056(5)  -.004(3)  .008(3)  .000(4)
  C9  .024(3)  .036(4)  .045(4)  -.001(3)  .006(3)  -.001(3)
  C10  .028(3)  .049(5)  .047(4)  .000(4)  .000(3)  -.005(4)
  C11  .034(4)  .050(5)  .048(5)  -.004(3)  .010(3)  -.010(4)
  C12  .043(4)  .035(4)  .045(4)  .004(4)  .024(4)  -.001(4)
  C13  .039(4)  .062(5)  .044(5)  .013(4)  .003(3)  .001(4)
  C14  .034(4)  .053(5)  .037(4)  -.001(4)  .000(3)  -.012(4)
  C15  .036(4)  .085(6)  .053(4)  .009(4)  .014(3)  .007(5)
  C16  .043(5)  .055(7)  .052(6)  .003(5)  .018(5)  -.008(5)
  C17  .051(5)  .082(7)  .036(5)  .002(6)  .008(4)  -.008(6)
  C18  .075(7)  .079(7)  .050(6)  .025(7)  .017(5)  .017(6)
  C19  .050(6)  .054(6)  .055(7)  .000(5)  .025(5)  .009(5)
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 N2 . 1.976(5) y
  Co1 N3 . 2.126(5) y
  Co1 Cl3 . 2.217(2) y
  Co1 Cl2 . 2.233(2) y
  Cl1 C12 . 1.747(7) y
  N1 C7 . 1.340(7) y
  N1 C1 . 1.394(7) y
  N1 C8 . 1.479(7) y
  N2 C7 . 1.337(7) y
  N2 C6 . 1.386(7) y
  N3 C19' . 1.482(10) y
  N3 C16' . 1.485(10) y
  N3 C15 . 1.484(8) y
  N3 C19 . 1.489(7) y
  N3 C16 . 1.503(7) y
  C1 C2 . 1.394(8) n
  C1 C6 . 1.399(8) n
  C2 C3 . 1.370(9) n
  C2 H2 .  .9500 n
  C3 C4 . 1.404(9) n
  C3 H3 .  .9500 n
  C4 C5 . 1.382(8) n
  C4 H4 .  .9500 n
  C5 C6 . 1.389(8) n
  C5 H5 .  .9500 n
  C7 C15 . 1.489(8) n
  C8 C9 . 1.521(8) n
  C8 H8A .  .9900 n
  C8 H8B .  .9900 n
  C9 C14 . 1.374(8) n
  C9 C10 . 1.381(8) n
  C10 C11 . 1.370(9) n
  C10 H10 .  .9500 n
  C11 C12 . 1.379(9) n
  C11 H11 .  .9500 n
  C12 C13 . 1.373(9) n
  C13 C14 . 1.382(9) n
  C13 H13 .  .9500 n
  C14 H14 .  .9500 n
  C15 H15A .  .9900 n
  C15 H15B .  .9900 n
  C16 C17 . 1.517(8) n
  C16 H16A .  .9900 n
  C16 H16B .  .9900 n
  C17 C18 . 1.505(9) n
  C17 H17A .  .9900 n
  C17 H17B .  .9900 n
  C18 C19 . 1.516(8) n
  C18 H18A .  .9900 n
  C18 H18B .  .9900 n
  C19 H19A .  .9900 n
  C19 H19B .  .9900 n
  C16' C17' . 1.508(10) n
  C16' H16C .  .9900 n
  C16' H16D .  .9900 n
  C17' C18' . 1.501(10) n
  C17' H17C .  .9900 n
  C17' H17D .  .9900 n
  C18' C19' . 1.503(10) n
  C18' H18C .  .9900 n
  C18' H18D .  .9900 n
  C19' H19C .  .9900 n
  C19' H19D .  .9900 n