#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004729.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_2004729
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     823
_journal_page_last     826
_publ_section_title
;
The Five-Coordinate Cadmium Halide Bis(diethyldithiocarbamate) Complexes
[PPh~4~][Cd(S~2~CNEt~2~)~2~Cl] and [PPh~4~][Cd(S~2~CNEt~2~)~2~Br]
;
_chemical_formula_iupac     '(C24 H20 P)[Cd Br (C5 H10 N S2)2]'
_chemical_formula_moiety     '[PPh~4~] + [Cd(S~2~CNEt~2~)~2~Br] -'
_chemical_formula_sum     'C34 H40 Br Cd N2 P S4'
_chemical_formula_weight     828.20
_symmetry_cell_setting    'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     13.858(2)
_cell_length_b     14.159(3)
_cell_length_c     19.250(3)
_cell_angle_alpha     90.00
_cell_angle_beta     93.87
_cell_angle_gamma     90.00
_cell_volume     3768.5(11)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.460
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cd1 1  .21941(5)  .16902(5)  .68054(3)  .0488(2)
Br1 1  .05975(8)  .16172(8)  .74647(6)  .0708(3)
P1 1  .7619(2)  .1581(2)  .54924(12)  .0416(6)
S1 1  .3259(2)  .0211(2)  .67367(13)  .0607(7)
S2 1  .3559(2)  .1577(2)  .78969(14)  .0608(7)
S3 1  .1566(2)  .1997(2)  .54742(12)  .0541(6)
S4 1  .2659(2)  .3375(2)  .63789(12)  .0617(7)
N1 1  .4763(6)  .0163(6)  .7668(5)  .068(2)
N2 1  .2001(6)  .3731(5)  .5083(4)  .054(2)
C1 1  .3956(6)  .0610(6)  .7459(5)  .049(2)
C2 1  .2059(6)  .3106(6)  .5583(4)  .047(2)
C3 1  .5090(8)  -.0705(9)  .7308(6)  .083(4)
H3A 1  .5783(8)  -.0748(9)  .7359(6)  .080
H3B 1  .4899(8)  -.0669(9)  .6820(6)  .080
C4 1  .4655(10) -0.1564(9)  .7618(9)  .125(6)
H4A 1  .4868(10) -0.2117(9)  .7384(9)  .080
H4B 1  .4854(10) -0.1602(9)  .8104(9)  .080
H4C 1  .3963(10) -0.1523(9)  .7561(9)  .080
C5 1  .5376(8)  .0429(9)  .8287(6)  .081(4)
H5A 1  .5595(8)  -.0135(9)  .8525(6)  .080
H5B 1  .4997(8)  .0782(9)  .8596(6)  .080
C6 1  .6242(9)  .1010(10)  .8116(8)  .120(5)
H6A 1  .6617(9)  .1162(10)  .8539(8)  .080
H6B 1  .6633(9)  .0656(10)  .7815(8)  .080
H6C 1  .6028(9)  .1582(10)  .7887(8)  .080
C7 1  .1448(8)  .3561(7)  .4413(5)  .069(3)
H7A 1  .1444(8)  .2896(7)  .4315(5)  .080
H7B 1  .1765(8)  .3874(7)  .4049(5)  .080
C8 1  .0421(8)  .3907(9)  .4411(6)  .084(4)
H8A 1  .0093(8)  .3781(9)  .3966(6)  .080
H8B 1  .0096(8)  .3587(9)  .4768(6)  .080
H8C 1  .0421(8)  .4575(9)  .4498(6)  .080
C9 1  .2426(8)  .4680(7)  .5165(6)  .073(3)
H9A 1  .2438(8)  .4863(7)  .5646(6)  .080
H9B 1  .2028(8)  .5124(7)  .4900(6)  .080
C10 1  .3434(9)  .4714(9)  .4925(6)  .094(4)
H10A 1  .3688(9)  .5342(9)  .4986(6)  .080
H10B 1  .3837(9)  .4279(9)  .5195(6)  .080
H10C 1  .3423(9)  .4543(9)  .4442(6)  .080
C11 1  .6338(6)  .1721(6)  .5275(5)  .048(2)
C12 1  .5980(7)  .1961(8)  .4620(6)  .068(3)
H12A 1  .6403(7)  .2001(8)  .4246(6)  .080
C13 1  .5000(8)  .2143(9)  .4503(6)  .084(4)
H13A 1  .4747(8)  .2317(9)  .4044(6)  .080
C14 1  .4395(8)  .2079(9)  .5028(8)  .085(4)
H14A 1  .3719(8)  .2215(9)  .4942(8)  .080
C15 1  .4755(8)  .1820(9)  .5674(8)  .087(4)
H15A 1  .4324(8)  .1769(9)  .6042(8)  .080
C16 1  .5721(7)  .1632(8)  .5808(6)  .071(3)
H16A 1  .5966(7)  .1443(8)  .6266(6)  .080
C21 1  .8274(6)  .1422(6)  .4725(4)  .043(2)
C22 1  .8323(7)  .2165(7)  .4271(5)  .063(3)
H22A 1  .8010(7)  .2752(7)  .4365(5)  .080
C23 1  .8825(8)  .2066(10)  .3673(6)  .081(4)
H23A 1  .8844(8)  .2576(10)  .3345(6)  .080
C24 1  .9291(9)  .1230(12)  .3557(6)  .087(4)
H24A 1  .9668(9)  .1168(12)  .3159(6)  .080
C25 1  .9229(8)  .0501(10)  .3999(7)  .083(4)
H25A 1  .9536(8)  -.0087(10)  .3900(7)  .080
C26 1  .8726(7)  .0584(7)  .4588(5)  .060(3)
H26A 1  .8693(7)  .0059(7)  .4902(5)  .080
C31 1  .7776(6)  .0584(6)  .6060(4)  .043(2)
C32 1  .7348(8)  -.0267(7)  .5870(6)  .071(3)
H32A 1  .6949(8)  -.0315(7)  .5444(6)  .080
C33 1  .7494(9) -0.1048(8)  .6294(7)  .078(3)
H33A 1  .7198(9) -0.1639(8)  .6160(7)  .080
C34 1  .8054(9)  -.0985(8)  .6895(7)  .077(3)
H34A 1  .8149(9) -0.1533(8)  .7185(7)  .080
C35 1  .8485(9)  -.0149(9)  .7094(6)  .084(3)
H35A 1  .8887(9)  -.0113(9)  .7519(6)  .080
C36 1  .8337(7)  .0653(7)  .6671(5)  .059(3)
H36A 1  .8626(7)  .1246(7)  .6810(5)  .080
C41 1  .8090(6)  .2620(6)  .5925(4)  .038(2)
C42 1  .7488(7)  .3247(7)  .6245(5)  .056(2)
H42A 1  .6802(7)  .3143(7)  .6217(5)  .080
C43 1  .7877(9)  .4023(7)  .6606(5)  .068(3)
H43A 1  .7460(9)  .4466(7)  .6816(5)  .080
C44 1  .8872(9)  .4155(7)  .6660(5)  .063(3)
H44A 1  .9142(9)  .4683(7)  .6918(5)  .080
C45 1  .9464(8)  .3548(7)  .6352(5)  .063(3)
H45A 1 1.0151(8)  .3646(7)  .6389(5)  .080
C46 1  .9065(7)  .2771(6)  .5976(5)  .056(3)
H46A 1  .9484(7)  .2344(6)  .5752(5)  .080