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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010672.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_2010672
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e38
_journal_page_last  e39
_publ_section_title
;
Ammonium dichlorobis(dimethylglyoximato-N,N')iridate(III)
;
loop_
_publ_author_name
  'Ohashi, Masataka'
  'Kajiyama, Kazumasa'
  'Yuge, Hidetaka'
  'Miyamoto, Takeshi Ken'
_chemical_formula_moiety  'N1 H4 N 1+, C8 H14 Cl2 Ir N4 O4 1-'
_chemical_formula_sum  'C8 H18 Cl2 Ir N5 O4'
_chemical_formula_iupac  '(N1 H4) [Ir Cl2 (C4 H7 N2 O2)2]'
_chemical_formula_weight  511.37
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  18.3948(13)
_cell_length_b  7.4649(14)
_cell_length_c  13.2477(16)
_cell_angle_alpha  90.00
_cell_angle_beta  124.752(4)
_cell_angle_gamma  90.00
_cell_volume  1494.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  2.273
_exptl_crystal_density_meas  2.27
_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
  Ir  .0000  .5000  .0000  .01648(5) Uani d S 1 . . Ir
  Cl  -.09255(4)  .57499(11)  .06226(6)  .03066(14) Uani d . 1 . . Cl
  O1  .01829(13)  .1423(2)  .09772(17)  .0307(4) Uani d . 1 . . O
  O2  .11906(13)  .8025(3)  .14412(19)  .0319(4) Uani d . 1 . . O
  N1  .05479(14)  .3033(3)  .12534(18)  .0206(4) Uani d . 1 . . N
  N2  .10257(13)  .6226(3)  .14552(18)  .0210(4) Uani d . 1 . . N
  C1  .1770(2)  .2074(5)  .3320(3)  .0349(7) Uani d . 1 . . C
  C2  .12787(16)  .3419(4)  .2317(2)  .0231(5) Uani d . 1 . . C
  C3  .15551(16)  .5294(3)  .2429(2)  .0213(5) Uani d . 1 . . C
  C4  .23678(19)  .6037(5)  .3550(3)  .0301(6) Uani d . 1 . . C
  N3 0  -.0810(6)  .25  .0373(8) Uani d S 1 . . N
  H1  .165(2)  .094(6)  .301(3)  .038(9) Uiso d . 1 . . H
  H2  .156(2)  .211(5)  .378(3)  .056(11) Uiso d . 1 . . H
  H3  .239(3)  .234(6)  .384(3)  .062(12) Uiso d . 1 . . H
  H4  .241(3)  .578(7)  .427(4)  .078(14) Uiso d . 1 . . H
  H5  .285(3)  .555(6)  .362(4)  .065(13) Uiso d . 1 . . H
  H6  .239(3)  .727(7)  .352(4)  .073(14) Uiso d . 1 . . H
  H7  .080(3)  .832(6)  .070(4)  .069(14) Uiso d . 1 . . H
  H8  .012(3)  -.003(5)  .204(4)  .059(13) Uiso d . 1 . . H
  H9  -.044(3)  -.146(6)  .199(4)  .073(14) Uiso 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
  Ir  .01911(7)  .01424(6)  .01536(6)  -.00020(6)  .00940(5)  -.00001(5)
  Cl  .0311(3)  .0362(3)  .0319(3)  .0011(3)  .0222(3)  -.0037(3)
  O1  .0410(11)  .0160(9)  .0275(9)  -.0061(8)  .0151(8)  .0003(7)
  O2  .0354(11)  .0176(9)  .0329(10)  -.0063(8)  .0137(9)  -.0005(8)
  N1  .0268(10)  .0162(10)  .0194(9)  .0004(8)  .0136(8)  .0024(8)
  N2  .0235(9)  .0174(10)  .0206(9)  -.0027(8)  .0116(8)  -.0028(8)
  C1  .0406(17)  .0290(16)  .0237(13)  .0046(13)  .0117(13)  .0062(12)
  C2  .0258(11)  .0237(13)  .0188(11)  .0027(10)  .0121(9)  .0016(9)
  C3  .0222(10)  .0221(15)  .0202(10)  .0001(9)  .0124(9)  -.0037(9)
  C4  .0244(12)  .0362(17)  .0236(12)  -.0024(12)  .0101(10)  -.0036(12)
  N3  .053(2)  .027(2)  .038(2)  .000  .030(2)  .000
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
  Ir N1 . 2.005(2) yes
  Ir N2 . 1.992(2) yes
  Ir Cl . 2.3437(6) yes
  O1 N1 . 1.323(3) yes
  O2 N2 . 1.380(3) yes
  N1 C2 . 1.310(3) yes
  N2 C3 . 1.290(3) yes
  C1 C2 . 1.490(4) no
  C2 C3 . 1.468(3) yes
  C3 C4 . 1.489(4) no
  C1 H1 .  .91(4) no
  C1 H2 .  .90(4) no
  C1 H3 .  .96(4) no
  C4 H4 .  .92(5) no
  C4 H5 .  .92(5) no
  C4 H6 .  .92(5) no
  O2 H7 .  .85(4) no
  N3 H8 .  .96(4) no
  N3 H9 .  .85(4) no