#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301043.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_4301043
loop_
_publ_author_name
'Kerry A. Clark'
'T. Adrian George'
_publ_contact_author_address
;
Department of Chemistry
University of Nebraska-Lincoln, Lincoln, NE 68588-0304
;
_publ_contact_author_email       tageorge@unlserve.unl.edu
_publ_contact_author_name        'George, T. Adrian'
_publ_contact_author_phone       1(402)4723513
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              416
_journal_page_last               422
_journal_paper_doi               10.1021/ic049328+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H24 O2 P2 S6'
_chemical_formula_sum            'C41 H29 N O2 P2 S6'
_chemical_formula_weight         821.95
_chemical_name_common
;
m-2,2'-dithioperoxodiphenyl-1kC,2kC-bis[(2,2'-dithioperoxodiphenyl-k2C)
phosphine oxide]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.943(2)
_cell_length_b                   13.408(3)
_cell_length_c                   28.629(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3793.6(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.439
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6392(4) 0.3033(3) 0.28446(14) 0.0482(11) Uani 1 1 d . . .
C2A C 0.6742(5) 0.3541(4) 0.24498(16) 0.0597(12) Uani 1 1 d . . .
H2A H 0.6352 0.3363 0.2151 0.072 Uiso 1 1 calc R . .
C3A C 0.7672(5) 0.4310(4) 0.25055(18) 0.0706(14) Uani 1 1 d . . .
H3A H 0.7897 0.4645 0.2240 0.085 Uiso 1 1 calc R . .
C4A C 0.8274(5) 0.4596(4) 0.29409(19) 0.0687(14) Uani 1 1 d . . .
H4A H 0.8910 0.5108 0.2970 0.082 Uiso 1 1 calc R . .
C5A C 0.7914(4) 0.4106(3) 0.33359(16) 0.0532(11) Uani 1 1 d . . .
H5A H 0.8321 0.4292 0.3631 0.064 Uiso 1 1 calc R . .
C6A C 0.6953(4) 0.3339(3) 0.33007(14) 0.0441(10) Uani 1 1 d . . .
C1B C 0.4361(4) 0.4146(3) 0.39150(15) 0.0526(11) Uani 1 1 d . . .
C2B C 0.2992(5) 0.4425(4) 0.38689(18) 0.0682(14) Uani 1 1 d . . .
H2B H 0.2750 0.5092 0.3891 0.082 Uiso 1 1 calc R . .
C3B C 0.2019(5) 0.3705(5) 0.3792(2) 0.0746(15) Uani 1 1 d . . .
H3B H 0.1112 0.3890 0.3761 0.089 Uiso 1 1 calc R . .
C4B C 0.2351(5) 0.2721(4) 0.37591(17) 0.0665(14) Uani 1 1 d . . .
H4B H 0.1674 0.2241 0.3715 0.080 Uiso 1 1 calc R . .
C5B C 0.3707(4) 0.2435(3) 0.37916(14) 0.0502(11) Uani 1 1 d . . .
H5B H 0.3929 0.1766 0.3763 0.060 Uiso 1 1 calc R . .
C6B C 0.4733(4) 0.3148(3) 0.38664(13) 0.0424(10) Uani 1 1 d . . .
C1C C 0.7738(4) 0.3851(3) 0.46401(15) 0.0528(11) Uani 1 1 d . . .
C2C C 0.8851(5) 0.3962(4) 0.49698(16) 0.0643(13) Uani 1 1 d . . .
H2C H 0.8861 0.4475 0.5189 0.077 Uiso 1 1 calc R . .
C3C C 0.9948(5) 0.3331(4) 0.49827(17) 0.0701(14) Uani 1 1 d . . .
H3C H 1.0679 0.3415 0.5211 0.084 Uiso 1 1 calc R . .
C4C C 0.9961(5) 0.2586(4) 0.46621(18) 0.0681(14) Uani 1 1 d . . .
H4C H 1.0707 0.2165 0.4668 0.082 Uiso 1 1 calc R . .
C5C C 0.8856(4) 0.2454(3) 0.43238(17) 0.0577(12) Uani 1 1 d . . .
H5C H 0.8872 0.1940 0.4106 0.069 Uiso 1 1 calc R . .
C6C C 0.7727(4) 0.3073(3) 0.43041(14) 0.0458(10) Uani 1 1 d . . .
C1D C 0.2699(4) 0.3266(3) 0.15995(13) 0.0409(10) Uani 1 1 d . . .
C2D C 0.1671(4) 0.3992(3) 0.15557(16) 0.0550(11) Uani 1 1 d . . .
H2D H 0.1337 0.4213 0.1258 0.066 Uiso 1 1 calc R . .
C3D C 0.1142(5) 0.4387(4) 0.19450(18) 0.0679(14) Uani 1 1 d . . .
H3D H 0.0469 0.4871 0.1909 0.082 Uiso 1 1 calc R . .
C4D C 0.1634(5) 0.4047(4) 0.23861(18) 0.0748(15) Uani 1 1 d . . .
H4D H 0.1281 0.4303 0.2649 0.090 Uiso 1 1 calc R . .
C5D C 0.2648(5) 0.3327(4) 0.24446(16) 0.0640(13) Uani 1 1 d . . .
H5D H 0.2979 0.3114 0.2745 0.077 Uiso 1 1 calc R . .
C6D C 0.3165(4) 0.2927(3) 0.20530(14) 0.0473(11) Uani 1 1 d . . .
C1E C 0.5061(4) 0.3167(3) 0.10712(13) 0.0410(10) Uani 1 1 d . . .
C2E C 0.6086(4) 0.2444(4) 0.11234(14) 0.0525(11) Uani 1 1 d . . .
H2E H 0.5862 0.1771 0.1133 0.063 Uiso 1 1 calc R . .
C3E C 0.7437(5) 0.2730(5) 0.11613(17) 0.0696(15) Uani 1 1 d . . .
H3E H 0.8115 0.2249 0.1194 0.083 Uiso 1 1 calc R . .
C4E C 0.7771(5) 0.3728(5) 0.11505(18) 0.0779(17) Uani 1 1 d . . .
H4E H 0.8678 0.3913 0.1182 0.093 Uiso 1 1 calc R . .
C5E C 0.6794(5) 0.4454(4) 0.10941(17) 0.0663(14) Uani 1 1 d . . .
H5E H 0.7036 0.5124 0.1089 0.080 Uiso 1 1 calc R . .
C6E C 0.5426(4) 0.4176(3) 0.10441(14) 0.0475(11) Uani 1 1 d . . .
C1F C 0.2120(4) 0.3096(3) 0.05958(14) 0.0459(10) Uani 1 1 d . . .
C2F C 0.0987(5) 0.2473(4) 0.05485(18) 0.0616(13) Uani 1 1 d . . .
H2F H 0.0955 0.1939 0.0755 0.074 Uiso 1 1 calc R . .
C3F C -0.0093(5) 0.2621(4) 0.0206(2) 0.0693(15) Uani 1 1 d . . .
H3F H -0.0835 0.2194 0.0187 0.083 Uiso 1 1 calc R . .
C4F C -0.0066(5) 0.3391(4) -0.01035(18) 0.0713(15) Uani 1 1 d . . .
H4F H -0.0785 0.3493 -0.0335 0.086 Uiso 1 1 calc R . .
C5F C 0.1048(5) 0.4025(4) -0.00696(16) 0.0643(13) Uani 1 1 d . . .
H5F H 0.1072 0.4550 -0.0281 0.077 Uiso 1 1 calc R . .
C6F C 0.2128(4) 0.3883(3) 0.02764(14) 0.0489(11) Uani 1 1 d . . .
O1 O 0.3359(3) 0.1610(2) 0.11272(10) 0.0542(8) Uani 1 1 d . . .
O2 O 0.6447(3) 0.1606(2) 0.37636(10) 0.0516(8) Uani 1 1 d . . .
S1 S 0.44334(12) 0.19561(8) 0.21118(4) 0.0518(4) Uani 1 1 d . . .
S2 S 0.52576(12) 0.19867(8) 0.27961(4) 0.0519(4) Uani 1 1 d . . .
S3 S 0.41489(12) 0.50929(9) 0.09304(5) 0.0610(4) Uani 1 1 d . . .
S4 S 0.34736(12) 0.47640(10) 0.02470(5) 0.0670(4) Uani 1 1 d . . .
S5 S 0.56312(12) 0.50781(9) 0.40375(5) 0.0651(4) Uani 1 1 d . . .
S6 S 0.63998(13) 0.46979(11) 0.47054(5) 0.0710(5) Uani 1 1 d . . .
P1 P 0.33341(10) 0.27129(8) 0.10864(4) 0.0410(4) Uani 1 1 d . . .
P2 P 0.64526(10) 0.27125(8) 0.38215(4) 0.0415(4) Uani 1 1 d . . .
C6G C 0.5054(14) 0.6377(10) 0.3018(5) 0.188(5) Uani 1 1 d . . .
H6G H 0.5041 0.6535 0.3334 0.225 Uiso 1 1 calc R . .
C3G C 0.4934(14) 0.6117(12) 0.1997(5) 0.186(5) Uani 1 1 d . . .
H3G H 0.5000 0.5939 0.1686 0.223 Uiso 1 1 calc R . .
N1G N 0.4372(9) 0.5754(7) 0.2785(3) 0.162(3) Uani 1 1 d . . .
C2G C 0.4131(9) 0.5822(7) 0.2269(3) 0.136(3) Uani 1 1 d . . .
H2G H 0.3283 0.5622 0.2132 0.163 Uiso 1 1 calc R . .
C4G C 0.5567(11) 0.6665(8) 0.2231(4) 0.150(4) Uani 1 1 d . . .
H4G H 0.6014 0.7136 0.2066 0.180 Uiso 1 1 calc R . .
C5G C 0.5803(10) 0.6767(8) 0.2718(5) 0.154(4) Uani 1 1 d . . .
H5G H 0.6549 0.7141 0.2838 0.185 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.396(6) . ?
C1A C6A 1.423(6) . ?
C1A S2 1.796(4) . ?
C2A C3A 1.383(7) . ?
C3A C4A 1.377(7) . ?
C4A C5A 1.388(7) . ?
C5A C6A 1.399(6) . ?
C6A P2 1.828(4) . ?
C1B C6B 1.400(6) . ?
C1B C2B 1.404(6) . ?
C1B S5 1.784(5) . ?
C2B C3B 1.367(8) . ?
C3B C4B 1.366(7) . ?
C4B C5B 1.394(6) . ?
C5B C6B 1.397(6) . ?
C6B P2 1.824(4) . ?
C1C C2C 1.382(7) . ?
C1C C6C 1.418(6) . ?
C1C S6 1.775(5) . ?
C2C C3C 1.377(8) . ?
C3C C4C 1.357(7) . ?
C4C C5C 1.394(7) . ?
C5C C6C 1.393(6) . ?
C6C P2 1.834(4) . ?
C1D C6D 1.405(6) . ?
C1D C2D 1.407(6) . ?
C1D P1 1.819(4) . ?
C2D C3D 1.389(6) . ?
C3D C4D 1.381(7) . ?
C4D C5D 1.393(7) . ?
C5D C6D 1.391(6) . ?
C6D S1 1.808(4) . ?
C1E C2E 1.403(6) . ?
C1E C6E 1.406(6) . ?
C1E P1 1.826(4) . ?
C2E C3E 1.389(7) . ?
C3E C4E 1.381(8) . ?
C4E C5E 1.373(8) . ?
C5E C6E 1.402(6) . ?
C6E S3 1.771(4) . ?
C1F C6F 1.396(6) . ?
C1F C2F 1.398(6) . ?
C1F P1 1.822(4) . ?
C2F C3F 1.387(7) . ?
C3F C4F 1.363(8) . ?
C4F C5F 1.391(8) . ?
C5F C6F 1.392(6) . ?
C6F S4 1.794(4) . ?
O1 P1 1.484(3) . ?
O2 P2 1.493(3) . ?
S1 S2 2.0394(16) . ?
S3 S4 2.0457(19) . ?
S5 S6 2.045(2) . ?
C6G N1G 1.227(11) . ?
C6G C5G 1.307(14) . ?
C3G C4G 1.138(13) . ?
C3G C2G 1.240(13) . ?
N1G C2G 1.474(11) . ?
C2G C4G 1.834(13) . ?
C4G C5G 1.395(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660703
