data_2012047
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  709
_journal_page_last  710
_publ_section_title
;
N,N-Dimethylcarbamato-bis(\h^2^-cyclooctene)iridium(I), the first example
of a structurally characterized tetracoordinate Ir^I^ complex containing
two \p-bonded monoolefin ligands
;
loop_
_publ_author_name
  'Dahlenburg, Lutz'
  'K\"uhnlein, Michael'
_chemical_formula_moiety  'C19 H34 Ir N1 S2'
_chemical_formula_sum  'C19 H34 Ir N S2'
_chemical_formula_iupac  '[Ir(C3 H6 NS2 )(C8 H14 )2 ]'
_chemical_formula_weight  532.79
_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  17.9277(10)
_cell_length_b  15.2675(8)
_cell_length_c  7.662(3)
_cell_angle_alpha  90
_cell_angle_beta  96.390(10)
_cell_angle_gamma  90
_cell_volume  2084.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.698
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  .746161(9)  .2500  .03388(6) Uani d S 1 . . Ir
  S  .07546(4)  .62218(5)  .21006(13)  .04348(19) Uani d . 1 . . S
  N  .0000  .4722(2)  .2500  .0382(8) Uani d S 1 . . N
  C1  .0000  .5581(3)  .2500  .0360(8) Uani d S 1 . . C
  C2  .06529(19)  .4217(2)  .2106(5)  .0487(8) Uani d . 1 . . C
  H2A  .0996  .4594  .1591  .058 Uiso calc R 1 . . H
  H2B  .0494  .3755  .1298  .058 Uiso calc R 1 . . H
  H2C  .0897  .3968  .3171  .058 Uiso calc R 1 . . H
  C3  .05786(18)  .8420(2)  .1112(5)  .0459(8) Uani d D 1 . . C
  H3  .0268(16)  .8923(17)  .084(4)  .055 Uiso d D 1 . . H
  C4  .0885(3)  .8095(3)  -.0505(5)  .0642(11) Uani d D 1 . . C
  H4A  .0470  .7969  -.1391  .077 Uiso calc R 1 . . H
  H4B  .1151  .7551  -.0229  .077 Uiso calc R 1 . . H
  C5  .1420(3)  .8741(3)  -.1279(6)  .0751(13) Uani d . 1 . . C
  H5A  .1485  .8554  -.2463  .090 Uiso calc R 1 . . H
  H5B  .1184  .9313  -.1362  .090 Uiso calc R 1 . . H
  C6  .2192(3)  .8832(3)  -.0246(6)  .0729(13) Uani d . 1 . . C
  H6A  .2405  .8250  -.0065  .087 Uiso calc R 1 . . H
  H6B  .2511  .9155  -.0961  .087 Uiso calc R 1 . . H
  C7  .2222(2)  .9282(2)  .1532(6)  .0650(11) Uani d . 1 . . C
  H7A  .2635  .9697  .1629  .078 Uiso calc R 1 . . H
  H7B  .1763  .9614  .1567  .078 Uiso calc R 1 . . H
  C8  .2318(2)  .8683(3)  .3116(7)  .0714(12) Uani d . 1 . . C
  H8A  .2314  .9039  .4164  .086 Uiso calc R 1 . . H
  H8B  .2808  .8409  .3166  .086 Uiso calc R 1 . . H
  C9  .17258(19)  .7959(2)  .3163(6)  .0544(9) Uani d D 1 . . C
  H9A  .1796  .7524  .2274  .065 Uiso calc R 1 . . H
  H9B  .1789  .7673  .4300  .065 Uiso calc R 1 . . H
  C10  .09539(18)  .8328(2)  .2840(5)  .0432(7) Uani d D 1 . . C
  H10  .0862(16)  .8762(18)  .370(3)  .052 Uiso d 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  .02834(9)  .03388(9)  .04044(10)  .000  .00834(6)  .000
  S  .0341(4)  .0382(4)  .0607(5)  .0001(3)  .0164(3)  .0006(3)
  N  .0366(18)  .0358(16)  .043(2)  .000  .0078(15)  .000
  C1  .033(2)  .040(2)  .035(2)  .000  .0056(17)  .000
  C2  .0489(18)  .0412(16)  .057(2)  .0098(14)  .0111(16)  .0000(14)
  C3  .0392(16)  .0425(16)  .057(2)  -.0049(13)  .0099(15)  .0077(15)
  C4  .073(3)  .074(3)  .047(2)  -.028(2)  .0139(19)  .0008(19)
  C5  .096(3)  .072(3)  .062(3)  -.022(2)  .034(2)  .007(2)
  C6  .065(2)  .050(2)  .113(4)  -.003(2)  .053(2)  .007(2)
  C7  .0423(19)  .0470(18)  .108(4)  -.0094(15)  .019(2)  .000(2)
  C8  .0403(19)  .070(2)  .102(4)  -.0159(18)  -.001(2)  .005(2)
  C9  .0387(17)  .056(2)  .068(2)  -.0075(15)  .0017(17)  .0084(18)
  C10  .0388(16)  .0395(15)  .0526(19)  -.0068(13)  .0111(14)  -.0067(14)
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 C3 6_556 2.144(3) ?
  Ir C3 . 2.144(3) yes
  Ir C10 6_556 2.155(3) ?
  Ir C10 . 2.155(3) yes
  Ir S 6_556 2.3661(8) ?
  Ir S . 2.3661(8) yes
  S C1 . 1.724(2) yes
  N C1 . 1.312(5) yes
  N C2 . 1.461(3) yes
  N C2 6_556 1.461(3) ?
  C1 S 6_556 1.724(2) ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 C10 . 1.424(5) yes
  C3 C4 . 1.495(5) ?
  C3 H3 .  .958(15) ?
  C4 C5 . 1.538(5) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.522(7) ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 C7 . 1.521(6) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.514(6) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.536(5) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.489(5) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10 .  .962(15) ?