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#$Date: 2017-03-25 20:34:45 +0200 (Sat, 25 Mar 2017) $
#$Revision: 194525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000385
loop_
_publ_author_name
'Castiñeiras, A.'
'Gómez, M. C.'
'Hiller, W.'
_publ_section_title
;Structure of
 tetrakis(N,N-dimethylbenzenecarbothioamide-S)cadmium(II)
 diperchlorate monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2215
_journal_page_last               2218
_journal_paper_doi               10.1107/S0108270192004359
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C36 H44 Cd1 N4 S4,2(Cl1 O4),H2 O1'
_chemical_formula_sum            'C36 H46 Cd Cl2 N4 O9 S4'
_chemical_formula_weight         990.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.488(3)
_cell_length_b                   22.287(4)
_cell_length_c                   22.811(3)
_cell_volume                     8891(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.842
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             4064
_cod_data_source_file            bx0581.cif
_cod_data_source_block           bx0581a
_cod_depositor_comments
;
 Marking attached hydrogen comments.

 Antanas Vaitkus,
 2017-03-25
;
_cod_original_cell_volume        8890.8
_cod_original_formula_sum        'C36 H46 Cd1 Cl2 N4 O9 S4'
_cod_database_code               2000385
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cd .74284(3) .18419(2) .21599(2) .0447(2) 0
S(1) .62030(10) .15379(9) .26741(8) .0540(10) 0
S(2) .86540(10) .19320(8) .27473(9) .0580(10) 0
S(3) .80310(10) .11090(9) .14351(8) .0570(10) 0
S(4) .69110(10) .28376(9) .18156(9) .0620(10) 0
N(1) .5777(3) .0637(3) .3329(2) .049(3) 0
N(2) .9223(3) .2889(3) .3254(3) .056(3) 0
N(3) .7812(3) .0820(3) .0340(2) .055(4) 0
N(4) .7501(4) .3796(2) .1339(2) .055(3) 0
C(11) .6353(4) .0919(3) .3096(3) .040(3) 0
C(12) .7139(4) .0707(3) .3217(3) .043(3) 0
C(13) .7462(4) .0816(3) .3761(3) .052(4) 1
C(14) .8207(4) .0631(4) .3866(3) .063(4) 1
C(15) .8617(4) .0337(3) .3446(4) .065(5) 1
C(16) .8291(4) .0227(3) .2905(4) .063(4) 1
C(17) .7554(4) .0416(3) .2788(3) .054(4) 1
C(18) .5858(5) .0092(3) .3689(4) .068(5) 3
C(19) .4990(4) .0837(4) .3247(4) .069(5) 3
C(21) .8602(4) .2586(3) .3131(3) .045(4) 0
C(22) .7863(4) .2810(3) .3349(3) .046(4) 0
C(23) .7411(5) .2447(3) .3703(3) .063(4) 1
C(24) .6696(5) .2643(4) .3893(4) .078(5) 1
C(25) .6438(5) .3188(4) .3727(4) .081(5) 1
C(26) .6854(5) .3545(4) .3369(3) .076(5) 1
C(27) .7582(5) .3364(3) .3187(3) .063(4) 1
C(28) .9262(5) .3382(4) .3667(4) .082(5) 3
C(29) .9960(5) .2743(4) .2992(5) .090(6) 3
C(31) .7503(4) .1045(3) .0814(3) .044(3) 0
C(32) .6688(4) .1236(3) .0804(3) .042(4) 0
C(33) .6192(4) .1007(3) .1211(3) .053(4) 1
C(34) .5432(5) .1202(4) .1211(4) .074(5) 1
C(35) .5197(5) .1623(4) .0814(4) .083(6) 1
C(36) .5700(5) .1859(4) .0418(4) .084(6) 1
C(37) .6451(4) .1665(4) .0410(4) .066(5) 1
C(38) .8629(5) .0689(4) .0308(4) .071(5) 3
C(39) .7375(6) .0644(4) -.0183(3) .087(5) 3
C(41) .7546(4) .3218(3) .1392(3) .046(3) 0
C(42) .8140(4) .2892(3) .1056(3) .048(4) 0
C(43) .8828(4) .2748(4) .1302(4) .068(5) 1
C(44) .9366(4) .2431(4) .0956(5) .089(6) 1
C(45) .9190(5) .2275(4) .0405(4) .095(6) 1
C(46) .8511(6) .2410(5) .0161(4) .095(7) 1
C(47) .7980(5) .2731(4) .0492(4) .075(5) 1
C(48) .8031(5) .4147(4) .0977(4) .075(5) 3
C(49) .6905(6) .4147(4) .1637(4) .085(6) 3
Cl(1) .54140(10) -.06594(9) .21602(9) .0620(10) 0
O(11) .4836(4) -.0660(3) .2604(3) .107(5) 0
O(12) .6015(4) -.1017(4) .2330(3) .149(6) 0
O(13) .5126(5) -.0879(5) .1640(4) .156(7) 0
O(14) .5650(6) -.0092(3) .2077(4) .165(7) 0
Cl(2) .59220(10) .11551(9) .51057(9) .0620(10) 0
O(21) .6598(4) .0814(3) .5091(3) .108(4) 0
O(22) .5987(5) .1655(3) .5453(4) .150(7) 0
O(23) .5703(5) .1309(4) .4537(3) .156(6) 0
O(24) .5361(5) .0807(4) .5359(5) .173(8) 0
O(1) .5040(10) .5282(6) .5279(6) 30.5(7) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S(1) Cd S(2) 119.42(6)
S(1) Cd S(4) 94.35(6)
S(2) Cd S(4) 113.47(7)
C(11) N(1) C(18) 123.4(6)
C(18) N(1) C(19) 114.4(6)
S(1) C(11) C(12) 120.5(5)
C(11) C(12) C(13) 119.4(6)
C(13) C(12) C(17) 120.2(6)
C(13) C(14) C(15) 121.0(7)
C(15) C(16) C(17) 120.3(7)
C(21) N(2) C(28) 124.7(6)
C(28) N(2) C(29) 113.2(6)
S(2) C(21) C(22) 120.7(5)
C(21) C(22) C(23) 119.9(7)
C(23) C(22) C(27) 118.3(7)
C(23) C(24) C(25) 119.7(8)
C(25) C(26) C(27) 120.1(8)
C(31) N(3) C(38) 121.4(6)
C(38) N(3) C(39) 114.6(7)
S(3) C(31) C(32) 120.7(5)
C(31) C(32) C(33) 119.3(6)
C(33) C(32) C(37) 120.8(6)
C(33) C(34) C(35) 120.0(7)
C(35) C(36) C(37) 120.0(8)
C(41) N(4) C(48) 123.0(6)
C(48) N(4) C(49) 115.3(6)
S(4) C(41) C(42) 120.5(5)
C(41) C(42) C(43) 121.4(6)
C(43) C(42) C(47) 120.3(8)
C(43) C(44) C(45) 120.0(8)
C(45) C(46) C(47) 118.7(9)
S(1) Cd S(3) 118.58(6)
S(2) Cd S(3) 92.47(6)
S(3) Cd S(4) 120.66(7)
C(11) N(1) C(19) 122.2(6)
S(1) C(11) N(1) 120.1(5)
N(1) C(11) C(12) 119.4(6)
C(11) C(12) C(17) 120.4(6)
C(12) C(13) C(14) 119.1(6)
C(14) C(15) C(16) 119.7(7)
C(12) C(17) C(16) 119.8(7)
C(21) N(2) C(29) 122.1(6)
S(2) C(21) N(2) 120.4(5)
N(2) C(21) C(22) 118.9(6)
C(21) C(22) C(27) 121.7(6)
C(22) C(23) C(24) 120.6(8)
C(24) C(25) C(26) 121.2(8)
C(22) C(27) C(26) 120.2(7)
C(31) N(3) C(39) 123.9(6)
S(3) C(31) N(3) 119.8(5)
N(3) C(31) C(32) 119.6(6)
C(31) C(32) C(37) 119.9(6)
C(32) C(33) C(34) 119.1(7)
C(34) C(35) C(36) 120.5(8)
C(32) C(37) C(36) 119.6(7)
C(41) N(4) C(49) 121.8(6)
S(4) C(41) N(4) 120.5(5)
N(4) C(41) C(42) 118.9(6)
C(41) C(42) C(47) 118.2(6)
C(42) C(43) C(44) 118.3(8)
C(44) C(45) C(46) 122.1(9)
C(42) C(47) C(46) 120.6(8)
O(11) Cl(1) O(12) 109.9(4)
O(11) Cl(1) O(13) 110.5(4)
O(11) Cl(1) O(14) 108.6(6)
O(12) Cl(1) O(13) 108.5(5)
O(12) Cl(1) O(14) 110.6(5)
O(13) Cl(1) O(14) 109.0(6)
O(21) Cl(2) O(22) 112.5(5)
O(21) Cl(2) O(23) 110.0(5)
O(21) Cl(2) O(24) 107.7(5)
O(22) Cl(2) O(23) 111.2(5)
O(22) Cl(2) O(24) 106.0(6)
O(23) Cl(2) O(24) 109.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd S(1) 2.535(2)
Cd S(3) 2.553(2)
S(1) C(11) 1.702(6)
N(1) C(18) 1.470(10)
C(11) C(12) 1.479(9)
C(12) C(17) 1.381(9)
C(14) C(15) 1.360(10)
C(16) C(17) 1.39(2)
S(2) C(21) 1.703(7)
N(2) C(28) 1.45(2)
C(21) C(22) 1.471(9)
C(22) C(27) 1.390(10)
C(24) C(25) 1.360(10)
C(26) C(27) 1.400(10)
S(3) C(31) 1.699(7)
N(3) C(38) 1.460(10)
C(31) C(32) 1.490(10)
C(32) C(37) 1.38(2)
C(34) C(35) 1.370(10)
C(36) C(37) 1.380(10)
S(4) C(41) 1.700(7)
N(4) C(48) 1.47(2)
C(41) C(42) 1.479(9)
C(42) C(47) 1.36(2)
C(44) C(45) 1.350(10)
C(46) C(47) 1.400(10)
Cl(1) O(11) 1.430(7)
Cl(1) O(12) 1.375(8)
Cl(1) O(13) 1.379(8)
Cl(1) O(14) 1.343(8)
Cd S(2) 2.536(2)
Cd S(4) 2.522(3)
N(1) C(11) 1.301(8)
N(1) C(19) 1.460(10)
C(12) C(13) 1.384(9)
C(13) C(14) 1.39(2)
C(15) C(16) 1.380(10)
N(2) C(21) 1.309(9)
N(2) C(29) 1.46(2)
C(22) C(23) 1.40(2)
C(23) C(24) 1.390(10)
C(25) C(26) 1.350(10)
N(3) C(31) 1.308(8)
N(3) C(39) 1.48(2)
C(32) C(33) 1.371(9)
C(33) C(34) 1.40(2)
C(35) C(36) 1.370(10)
N(4) C(41) 1.297(8)
N(4) C(49) 1.470(10)
C(42) C(43) 1.37(2)
C(43) C(44) 1.420(10)
C(45) C(46) 1.350(10)
Cl(2) O(21) 1.406(7)
Cl(2) O(22) 1.372(8)
Cl(2) O(23) 1.395(7)
Cl(2) O(24) 1.378(9)
