#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/08/4340821.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_4340821
loop_
_publ_author_name
'Chandrasekaran, P.'
'Greene, Angelique F.'
'Lillich, Karen'
'Capone, Stephen'
'Mague, Joel T.'
'DeBeer, Serena'
'Donahue, James P.'
_publ_section_title
;
 A Structural and Spectroscopic Investigation of Octahedral Platinum
 Bis(dithiolene)phosphine Complexes: Platinum Dithiolene Internal Redox
 Chemistry Induced by Phosphine Association.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9192
_journal_page_last               9205
_journal_paper_doi               10.1021/ic501273b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C20 H22 O4 S2'
_chemical_formula_sum            'C20 H22 O4 S2'
_chemical_formula_weight         390.50
_chemical_name_systematic
; 
 Dithiocarbonic acid S-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]
 ester O-isopropyl ester
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.779(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.527(1)
_cell_length_b                   16.947(2)
_cell_length_c                   10.322(1)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.35
_cell_volume                     1966.4(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX I CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31177
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallepiped
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0294P)²+4.3227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                3769
_reflns_number_total             4375
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501273b_si_002.cif
_cod_data_source_block           jpd185a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340821--4340833.cif.
;
_cod_original_cell_volume        1966.5(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4340821
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'
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
S1 S 0.67399(7) 0.22133(5) 0.12207(12) 0.0258(3) Uani 0.944(2) 1 d PD A 1
S2 S 0.65669(9) 0.04895(5) 0.11298(13) 0.0334(3) Uani 0.944(2) 1 d PD A 1
S1A S 0.6772(11) 0.2216(7) 0.196(2) 0.0258(3) Uani 0.056(2) 1 d PD A 2
S2A S 0.6505(15) 0.0549(9) 0.181(2) 0.0334(3) Uani 0.056(2) 1 d PD A 2
O1 O 1.3687(2) 0.35149(15) 0.3703(3) 0.0356(6) Uani 1 1 d . . .
O2 O 0.8785(2) 0.25348(18) -0.0072(3) 0.0435(7) Uani 1 1 d . . .
O3 O 0.6093(3) 0.59781(15) 0.0713(3) 0.0466(7) Uani 1 1 d . A .
O4 O 0.85460(19) 0.13200(14) 0.2053(2) 0.0295(5) Uani 1 1 d . . .
C1 C 1.4599(3) 0.3595(2) 0.2983(4) 0.0369(8) Uani 1 1 d . . .
H1A H 1.4652 0.3109 0.2484 0.055 Uiso 1 1 calc R . .
H1B H 1.5362 0.3691 0.3604 0.055 Uiso 1 1 calc R . .
H1C H 1.4413 0.4039 0.2364 0.055 Uiso 1 1 calc R . .
C2 C 1.2557(3) 0.33834(18) 0.2993(4) 0.0281(7) Uani 1 1 d . . .
C3 C 1.2256(3) 0.3246(2) 0.1640(4) 0.0351(8) Uani 1 1 d . . .
H3 H 1.2845 0.3275 0.1126 0.042 Uiso 1 1 calc R . .
C4 C 1.1090(3) 0.3065(3) 0.1041(4) 0.0408(9) Uani 1 1 d . . .
H4 H 1.0887 0.2955 0.0116 0.049 Uiso 1 1 calc R . .
C5 C 1.0204(3) 0.30415(18) 0.1771(3) 0.0273(7) Uani 1 1 d . . .
C6 C 1.0507(3) 0.3213(2) 0.3100(4) 0.0319(7) Uani 1 1 d . . .
H6 H 0.9912 0.3213 0.3608 0.038 Uiso 1 1 calc R . .
C7 C 1.1687(3) 0.3386(3) 0.3713(4) 0.0413(9) Uani 1 1 d . . .
H7 H 1.1888 0.3507 0.4635 0.050 Uiso 1 1 calc R . .
C8 C 0.8984(3) 0.2790(2) 0.1069(3) 0.0297(7) Uani 1 1 d . A .
C9 C 0.7979(3) 0.28975(18) 0.1799(3) 0.0245(6) Uani 1 1 d D . .
H9 H 0.8297 0.2822 0.2774 0.029 Uiso 1 1 calc R A 1
C10 C 0.7474(3) 0.37254(19) 0.1548(3) 0.0261(7) Uani 1 1 d . A .
C11 C 0.7262(3) 0.4178(2) 0.2572(4) 0.0318(7) Uani 1 1 d . . .
H11 H 0.7442 0.3974 0.3451 0.038 Uiso 1 1 calc R A .
C12 C 0.6780(3) 0.4942(2) 0.2337(4) 0.0362(8) Uani 1 1 d . A .
H12 H 0.6623 0.5249 0.3049 0.043 Uiso 1 1 calc R . .
C13 C 0.6540(3) 0.5237(2) 0.1072(4) 0.0356(8) Uani 1 1 d . . .
C14 C 0.6755(4) 0.4787(2) 0.0028(4) 0.0430(9) Uani 1 1 d . A .
H14 H 0.6588 0.4995 -0.0848 0.052 Uiso 1 1 calc R . .
C15 C 0.7214(4) 0.4034(2) 0.0269(4) 0.0382(8) Uani 1 1 d . . .
H15 H 0.7353 0.3724 -0.0449 0.046 Uiso 1 1 calc R A .
C16 C 0.5788(4) 0.6449(2) 0.1711(5) 0.0543(11) Uani 1 1 d . . .
H16A H 0.5203 0.6170 0.2101 0.082 Uiso 1 1 calc R A .
H16B H 0.5446 0.6948 0.1323 0.082 Uiso 1 1 calc R . .
H16C H 0.6502 0.6557 0.2402 0.082 Uiso 1 1 calc R . .
C17 C 0.7394(3) 0.12866(19) 0.1527(3) 0.0280(7) Uani 1 1 d D A .
C18 C 0.9280(3) 0.0593(2) 0.2198(4) 0.0358(8) Uani 0.497(4) 1 d PD B 1
H18 H 0.8765 0.0161 0.2418 0.043 Uiso 0.497(4) 1 calc PR B 1
C19 C 0.9605(7) 0.0356(4) 0.0961(7) 0.0396(12) Uani 0.497(4) 1 d PD B 1
H19A H 0.8883 0.0295 0.0259 0.059 Uiso 0.497(4) 1 calc PR B 1
H19B H 1.0033 -0.0148 0.1096 0.059 Uiso 0.497(4) 1 calc PR B 1
H19C H 1.0116 0.0760 0.0699 0.059 Uiso 0.497(4) 1 calc PR B 1
C20 C 1.0250(7) 0.0697(4) 0.3389(7) 0.0379(12) Uani 0.497(4) 1 d PD B 1
H20A H 0.9912 0.0848 0.4145 0.057 Uiso 0.497(4) 1 calc PR B 1
H20B H 1.0791 0.1112 0.3222 0.057 Uiso 0.497(4) 1 calc PR B 1
H20C H 1.0689 0.0201 0.3589 0.057 Uiso 0.497(4) 1 calc PR B 1
C18A C 0.9280(3) 0.0593(2) 0.2198(4) 0.0358(8) Uani 0.503(4) 1 d PD B 2
H18A H 0.8942 0.0196 0.1499 0.043 Uiso 0.503(4) 1 calc PR B 2
C19A C 1.0488(6) 0.0959(4) 0.1957(8) 0.0396(12) Uani 0.503(4) 1 d PD B 2
H19D H 1.0362 0.1155 0.1044 0.059 Uiso 0.503(4) 1 calc PR B 2
H19E H 1.1106 0.0551 0.2101 0.059 Uiso 0.503(4) 1 calc PR B 2
H19F H 1.0740 0.1395 0.2579 0.059 Uiso 0.503(4) 1 calc PR B 2
C20A C 0.9378(7) 0.0279(4) 0.3491(7) 0.0379(12) Uani 0.503(4) 1 d PD B 2
H20D H 0.8609 0.0059 0.3567 0.057 Uiso 0.503(4) 1 calc PR B 2
H20E H 0.9611 0.0699 0.4150 0.057 Uiso 0.503(4) 1 calc PR B 2
H20F H 0.9981 -0.0139 0.3649 0.057 Uiso 0.503(4) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C17 S1 C9 103.66(15)
C17 S1A C9 100.1(7)
C2 O1 C1 117.6(3)
C13 O3 C16 117.3(3)
C17 O4 C18 120.4(3)
O1 C1 H1A 109.5
O1 C1 H1B 109.5
H1A C1 H1B 109.5
O1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
O1 C2 C7 115.7(3)
O1 C2 C3 124.5(3)
C7 C2 C3 119.8(3)
C2 C3 C4 119.3(3)
C2 C3 H3 120.3
C4 C3 H3 120.3
C3 C4 C5 121.3(4)
C3 C4 H4 119.4
C5 C4 H4 119.4
C6 C5 C4 118.7(3)
C6 C5 C8 123.3(3)
C4 C5 C8 117.9(3)
C5 C6 C7 120.3(3)
C5 C6 H6 119.9
C7 C6 H6 119.9
C2 C7 C6 120.5(3)
C2 C7 H7 119.7
C6 C7 H7 119.7
O2 C8 C5 121.4(3)
O2 C8 C9 121.0(3)
C5 C8 C9 117.5(3)
C10 C9 C8 109.3(3)
C10 C9 S1 106.7(2)
C8 C9 S1 112.6(2)
C10 C9 S1A 109.0(4)
C8 C9 S1A 129.7(5)
C10 C9 H9 109.4
C8 C9 H9 109.4
S1 C9 H9 109.4
S1A C9 H9 87.0
C11 C10 C15 119.0(3)
C11 C10 C9 120.8(3)
C15 C10 C9 120.2(3)
C10 C11 C12 120.8(3)
C10 C11 H11 119.6
C12 C11 H11 119.6
C13 C12 C11 119.3(4)
C13 C12 H12 120.3
C11 C12 H12 120.3
C12 C13 O3 125.1(4)
C12 C13 C14 120.5(3)
O3 C13 C14 114.4(3)
C15 C14 C13 119.7(4)
C15 C14 H14 120.2
C13 C14 H14 120.2
C14 C15 C10 120.8(4)
C14 C15 H15 119.6
C10 C15 H15 119.6
O3 C16 H16A 109.5
O3 C16 H16B 109.5
H16A C16 H16B 109.5
O3 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
O4 C17 S2 127.6(3)
O4 C17 S2A 123.9(7)
O4 C17 S1 113.1(2)
S2 C17 S1 119.30(19)
S2A C17 S1 116.5(6)
O4 C17 S1A 106.1(5)
S2 C17 S1A 122.0(4)
S2A C17 S1A 108.2(9)
C19 C18 C20 117.8(5)
C19 C18 O4 113.0(4)
C20 C18 O4 107.1(4)
C19 C18 H18 106.1
C20 C18 H18 106.1
O4 C18 H18 106.1
C18 C19 H19A 109.5
C18 C19 H19B 109.5
H19A C19 H19B 109.5
C18 C19 H19C 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
C18 C20 H20A 109.5
C18 C20 H20B 109.5
H20A C20 H20B 109.5
C18 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
H19D C19A H19E 109.5
H19D C19A H19F 109.5
H19E C19A H19F 109.5
H20D C20A H20E 109.5
H20D C20A H20F 109.5
H20E C20A H20F 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C17 1.741(3)
S1 C9 1.834(3)
S2 C17 1.652(3)
S1A C17 1.825(13)
S1A C9 1.843(12)
S2A C17 1.681(14)
O1 C2 1.364(4)
O1 C1 1.422(4)
O2 C8 1.228(4)
O3 C13 1.377(4)
O3 C16 1.407(5)
O4 C17 1.319(4)
O4 C18 1.483(4)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 C7 1.374(5)
C2 C3 1.383(5)
C3 C4 1.384(5)
C3 H3 0.9500
C4 C5 1.397(5)
C4 H4 0.9500
C5 C6 1.369(5)
C5 C8 1.495(4)
C6 C7 1.399(5)
C6 H6 0.9500
C7 H7 0.9500
C8 C9 1.526(5)
C9 C10 1.519(4)
C9 H9 1.0000
C10 C11 1.371(5)
C10 C15 1.390(5)
C11 C12 1.409(5)
C11 H11 0.9500
C12 C13 1.368(5)
C12 H12 0.9500
C13 C14 1.387(6)
C14 C15 1.384(5)
C14 H14 0.9500
C15 H15 0.9500
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C18 C19 1.465(8)
C18 C20 1.478(7)
C18 H18 1.0000
C19 H19A 0.9800
C19 H19B 0.9800
C19 H19C 0.9800
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C19A H19D 0.9800
C19A H19E 0.9800
C19A H19F 0.9800
C20A H20D 0.9800
C20A H20E 0.9800
C20A H20F 0.9800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142142
