data_2012365
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1400
_journal_page_last  1402
_publ_section_title
;
Bis(benzenethiolato-S)(2,9-dimethyl-1,10-phenanthroline-N,N')cadmium(II)
;
loop_
_publ_author_name
  'Wacholtz, William F.'
  'Mague, Joel T.'
_chemical_formula_moiety  'C26 H22 Cd N2 S2'
_chemical_formula_sum  'C26 H22 Cd N2 S2'
_chemical_formula_iupac  '[Cd (C6 H5 S1)2 (C14 H12 N2)]'
_chemical_formula_weight  538.98
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  14.164(2)
_cell_length_b  12.034(2)
_cell_length_c  27.648(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4712.5(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.519
_diffrn_ambient_temperature  293(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
  Cd  .02908(2)  .65037(3)  .127156(12)  .05439(13) Uani d . 1 . . Cd
  S1  -.03350(9)  .77347(12)  .06519(5)  .0678(4) Uani d . 1 . . S
  S2  -.02762(11)  .5356(2)  .19284(7)  .1259(8) Uani d . 1 . . S
  N1  .1675(2)  .7350(3)  .15505(12)  .0476(9) Uani d . 1 . . N
  N2  .1584(2)  .5521(3)  .09622(12)  .0440(8) Uani d . 1 . . N
  C1  -.1571(3)  .7530(4)  .06074(15)  .0486(11) Uani d . 1 . . C
  C2  -.2098(4)  .8344(4)  .03723(18)  .0624(13) Uani d . 1 . . C
  H2  -.1800  .8977  .0254  .075 Uiso calc R 1 . . H
  C3  -.3059(4)  .8217(5)  .0314(2)  .0740(17) Uani d . 1 . . C
  H3  -.3403  .8767  .0157  .089 Uiso calc R 1 . . H
  C4  -.3516(3)  .7285(5)  .04843(19)  .0693(15) Uani d . 1 . . C
  H4  -.4163  .7201  .0440  .083 Uiso calc R 1 . . H
  C5  -.3007(3)  .6486(5)  .07191(17)  .0641(14) Uani d . 1 . . C
  H5  -.3312  .5863  .0842  .077 Uiso calc R 1 . . H
  C6  -.2033(3)  .6600(4)  .07758(16)  .0566(12) Uani d . 1 . . C
  H6  -.1692  .6041  .0929  .068 Uiso calc R 1 . . H
  C7  -.1524(3)  .5358(5)  .19129(17)  .0561(13) Uani d . 1 . . C
  C8  -.2026(5)  .4456(5)  .17232(19)  .0800(18) Uani d . 1 . . C
  H8  -.1707  .3864  .1582  .096 Uiso calc R 1 . . H
  C9  -.3019(5)  .4457(6)  .1748(2)  .0838(19) Uani d . 1 . . C
  H9  -.3358  .3864  .1621  .101 Uiso calc R 1 . . H
  C10  -.3477(4)  .5310(6)  .1955(2)  .0829(18) Uani d . 1 . . C
  H10  -.4133  .5300  .1975  .099 Uiso calc R 1 . . H
  C11  -.2995(4)  .6171(6)  .2131(2)  .0808(17) Uani d . 1 . . C
  H11  -.3319  .6767  .2266  .097 Uiso calc R 1 . . H
  C12  -.2036(4)  .6188(4)  .21158(19)  .0654(14) Uani d . 1 . . C
  H12  -.1719  .6792  .2249  .078 Uiso calc R 1 . . H
  C13  .1521(4)  .4628(4)  .06824(16)  .0557(12) Uani d . 1 . . C
  C14  .2338(4)  .4076(4)  .05177(19)  .0684(15) Uani d . 1 . . C
  H14  .2284  .3439  .0329  .082 Uiso calc R 1 . . H
  C15  .3195(4)  .4473(5)  .0634(2)  .0730(16) Uani d . 1 . . C
  H15  .3732  .4121  .0515  .088 Uiso calc R 1 . . H
  C16  .3292(3)  .5409(4)  .09308(17)  .0567(13) Uani d . 1 . . C
  C17  .4180(3)  .5863(5)  .1080(2)  .0802(17) Uani d . 1 . . C
  H17  .4737  .5526  .0980  .096 Uiso calc R 1 . . H
  C18  .4217(3)  .6768(5)  .1362(2)  .0780(18) Uani d . 1 . . C
  H18  .4803  .7058  .1446  .094 Uiso calc R 1 . . H
  C19  .3383(3)  .7297(4)  .15358(19)  .0588(13) Uani d . 1 . . C
  C20  .3386(4)  .8232(5)  .1830(2)  .0772(18) Uani d . 1 . . C
  H20  .3958  .8536  .1929  .093 Uiso calc R 1 . . H
  C21  .2578(5)  .8700(4)  .19740(19)  .0770(17) Uani d . 1 . . C
  H21  .2590  .9334  .2166  .092 Uiso calc R 1 . . H
  C22  .1706(4)  .8234(4)  .18342(17)  .0622(14) Uani d . 1 . . C
  C23  .2498(3)  .6878(4)  .13979(14)  .0438(10) Uani d . 1 . . C
  C24  .2449(3)  .5912(4)  .10890(14)  .0427(10) Uani d . 1 . . C
  C25  .0784(5)  .8713(5)  .1994(2)  .093(2) Uani d . 1 . . C
  H25A  .0377  .8798  .1719  .112 Uiso calc R 1 . . H
  H25B  .0889  .9424  .2141  .112 Uiso calc R 1 . . H
  H25C  .0494  .8223  .2224  .112 Uiso calc R 1 . . H
  C26  .0562(4)  .4218(5)  .0552(2)  .0797(17) Uani d . 1 . . C
  H26A  .0315  .3778  .0813  .096 Uiso calc R 1 . . H
  H26B  .0600  .3773  .0265  .096 Uiso calc R 1 . . H
  H26C  .0152  .4840  .0495  .096 Uiso calc R 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
  Cd  .03470(16)  .0740(2)  .0544(2)  .00191(19)  .00270(16)  .0072(2)
  S1  .0483(6)  .0805(9)  .0747(9)  -.0160(7)  -.0090(7)  .0220(7)
  S2  .0464(8)  .202(2)  .1290(14)  .0240(12)  .0211(9)  .1062(15)
  N1  .050(2)  .051(2)  .042(2)  .0030(19)  -.0048(17)  -.0001(19)
  N2  .045(2)  .046(2)  .041(2)  -.0003(18)  -.0008(15)  .0008(18)
  C1  .050(3)  .054(3)  .042(3)  .001(2)  -.004(2)  .000(2)
  C2  .067(3)  .053(3)  .068(3)  .007(3)  -.003(3)  .011(3)
  C3  .063(3)  .081(4)  .078(4)  .032(3)  -.015(3)  .011(3)
  C4  .039(3)  .101(4)  .068(3)  .012(3)  -.005(2)  .004(3)
  C5  .050(3)  .082(4)  .060(3)  -.008(3)  -.001(2)  .005(3)
  C6  .049(3)  .065(3)  .055(3)  .003(3)  -.004(2)  .013(3)
  C7  .044(3)  .070(3)  .055(3)  .003(3)  .009(2)  .020(3)
  C8  .120(5)  .063(4)  .057(3)  .026(4)  .024(3)  .011(3)
  C9  .102(5)  .081(5)  .069(4)  -.042(4)  -.019(4)  .008(4)
  C10  .051(3)  .112(5)  .085(4)  -.007(4)  .002(3)  .019(4)
  C11  .066(4)  .090(5)  .087(4)  .018(4)  .011(3)  .000(4)
  C12  .065(3)  .062(3)  .069(4)  -.001(3)  .002(3)  -.004(3)
  C13  .073(3)  .050(3)  .044(3)  -.002(3)  -.001(2)  .008(2)
  C14  .094(5)  .054(3)  .058(3)  .015(3)  .008(3)  -.007(3)
  C15  .073(4)  .079(4)  .067(4)  .030(3)  .018(3)  .006(3)
  C16  .046(3)  .069(3)  .056(3)  .011(3)  .011(2)  .016(3)
  C17  .036(3)  .100(5)  .105(5)  .016(3)  .010(3)  .026(4)
  C18  .034(3)  .096(5)  .104(5)  -.008(3)  -.007(3)  .026(4)
  C19  .048(3)  .065(3)  .064(3)  -.015(3)  -.011(2)  .015(3)
  C20  .075(4)  .079(4)  .078(4)  -.028(3)  -.026(3)  .017(3)
  C21  .113(5)  .061(4)  .057(3)  -.013(4)  -.023(3)  -.007(3)
  C22  .081(4)  .058(3)  .048(3)  .010(3)  -.013(3)  -.002(3)
  C23  .040(2)  .045(3)  .046(2)  -.0017(19)  -.0017(19)  .011(2)
  C24  .037(2)  .048(3)  .044(2)  .0011(19)  .003(2)  .009(2)
  C25  .119(5)  .089(4)  .071(4)  .043(4)  -.003(4)  -.025(3)
  C26  .098(5)  .070(4)  .071(4)  -.024(3)  -.016(3)  -.008(3)
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
  Cd N1 . 2.341(4) y
  Cd N2 . 2.341(3) y
  Cd S2 . 2.4189(16) y
  Cd S1 . 2.4321(14) y
  S1 C1 . 1.772(4) ?
  S2 C7 . 1.768(5) ?
  N1 C22 . 1.322(6) ?
  N1 C23 . 1.363(5) ?
  N2 C13 . 1.328(6) ?
  N2 C24 . 1.359(5) ?
  C1 C6 . 1.377(6) ?
  C1 C2 . 1.393(6) ?
  C2 C3 . 1.379(7) ?
  C3 C4 . 1.377(7) ?
  C4 C5 . 1.365(7) ?
  C5 C6 . 1.395(6) ?
  C7 C12 . 1.356(7) ?
  C7 C8 . 1.399(8) ?
  C8 C9 . 1.408(8) ?
  C9 C10 . 1.342(8) ?
  C10 C11 . 1.333(8) ?
  C11 C12 . 1.359(7) ?
  C13 C14 . 1.410(7) ?
  C13 C26 . 1.490(7) ?
  C14 C15 . 1.343(7) ?
  C15 C16 . 1.401(7) ?
  C16 C24 . 1.408(6) ?
  C16 C17 . 1.432(7) ?
  C17 C18 . 1.339(8) ?
  C18 C19 . 1.427(7) ?
  C19 C20 . 1.389(7) ?
  C19 C23 . 1.403(6) ?
  C20 C21 . 1.336(8) ?
  C21 C22 . 1.410(7) ?
  C22 C25 . 1.494(7) ?
  C23 C24 . 1.444(6) ?