#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:06:27 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060609.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_7060609
loop_
_publ_author_name
'Dutta, Pradip'
'Kumari, Smita'
'Paulraj, Justin'
'Sharma, Rupali'
'Vijaykumar, Gonela'
'Sankar Das, Hari'
'P, Sreejyothi'
'Sil, Swagata'
'Mandal, Swadhin K.'
'Sengupta, Aniruddha'
'Sarkar, Arindam'
_publ_section_title
;
 Phenalenyl based platinum anticancer compounds with superior efficacy:
 design, synthesis, characterization, and interaction with nuclear DNA
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10524
_journal_page_last               10533
_journal_paper_doi               10.1039/D0NJ06229D
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C15 H13 Cl O3 Pt S), C H Cl3'
_chemical_formula_sum            'C31 H27 Cl5 O6 Pt2 S2'
_chemical_formula_weight         1127.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-12 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4285(7)
_cell_length_b                   15.7599(9)
_cell_length_c                   16.4621(9)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9960
_cell_measurement_theta_min      2.3560
_cell_volume                     3483.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22167
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.240
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5339
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj06229d2.cif
_cod_data_source_block           sample2
_cod_depositor_comments          'Adding full bibliography for 7060609.cif.'
_cod_database_code               7060609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C10A(H10A), C9A(H9A), C3A(H3A), C2B(H2B), C2A(H2A), C9B(H9B), C10B(H10B),
 C5A(H5A), C3B(H3B), C6B(H6B), C5B(H5B), C7A(H7A), C7B(H7B), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C14B(H14D,
 H14E,H14F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1A Pt 0.50199(3) 0.12645(2) 0.32589(2) 0.05732(12) Uani 1 d . . .
Pt1B Pt 0.23478(3) 0.09961(2) 0.29537(2) 0.05736(12) Uani 1 d . . .
S1A S 0.5415(2) 0.17003(17) 0.20414(18) 0.0702(7) Uani 1 d . . .
Cl1A Cl 0.5295(2) -0.01261(16) 0.2922(2) 0.0831(8) Uani 1 d . . .
S1B S 0.2232(2) -0.03475(17) 0.32961(18) 0.0736(8) Uani 1 d . . .
O2B O 0.2368(6) 0.2227(4) 0.2636(3) 0.0626(17) Uani 1 d . . .
C11B C 0.2362(7) 0.2860(6) 0.3135(6) 0.058(2) Uani 1 d . . .
Cl1B Cl 0.2359(3) 0.06709(18) 0.16009(17) 0.0887(9) Uani 1 d . . .
O2A O 0.4855(5) 0.2490(4) 0.3574(4) 0.0622(17) Uani 1 d . . .
O1A O 0.4757(4) 0.0885(4) 0.4392(4) 0.0645(18) Uani 1 d . . .
O1B O 0.2331(5) 0.1285(5) 0.4134(4) 0.0675(17) Uani 1 d . . .
C12B C 0.2313(6) 0.2814(6) 0.3995(6) 0.054(2) Uani 1 d . . .
C11A C 0.4820(6) 0.2766(6) 0.4315(5) 0.053(2) Uani 1 d . . .
C1B C 0.2295(7) 0.2038(7) 0.4435(6) 0.059(2) Uani 1 d . . .
C12A C 0.4761(6) 0.2267(6) 0.5013(5) 0.049(2) Uani 1 d . . .
C10A C 0.4885(7) 0.3670(6) 0.4376(6) 0.063(2) Uani 1 d . . .
H10A H 0.4952 0.3990 0.3905 0.076 Uiso 1 calc . . R
C9A C 0.4851(8) 0.4061(7) 0.5087(6) 0.068(3) Uani 1 d . . .
H9A H 0.4883 0.4651 0.5100 0.081 Uiso 1 calc . . R
C8A C 0.4766(7) 0.3604(7) 0.5836(6) 0.061(3) Uani 1 d . . .
C4A C 0.4615(7) 0.2237(9) 0.6525(6) 0.073(3) Uani 1 d . . .
C3A C 0.4551(8) 0.1346(9) 0.6488(7) 0.080(3) Uani 1 d . . .
H3A H 0.4464 0.1042 0.6967 0.096 Uiso 1 calc . . R
C13A C 0.4723(6) 0.2710(7) 0.5775(6) 0.060(3) Uani 1 d . . .
C2B C 0.2265(7) 0.2033(8) 0.5292(6) 0.070(3) Uani 1 d . . .
H2B H 0.2253 0.1519 0.5569 0.084 Uiso 1 calc . . R
C1A C 0.4706(6) 0.1361(6) 0.5022(6) 0.054(2) Uani 1 d . . .
C2A C 0.4612(7) 0.0919(8) 0.5783(7) 0.071(3) Uani 1 d . . .
H2A H 0.4593 0.0329 0.5786 0.086 Uiso 1 calc . . R
C13B C 0.2278(7) 0.3603(7) 0.4435(6) 0.063(3) Uani 1 d . . .
C9B C 0.2348(8) 0.4396(7) 0.3186(8) 0.084(3) Uani 1 d . . .
H9B H 0.2369 0.4912 0.2911 0.101 Uiso 1 calc . . R
C10B C 0.2369(9) 0.3665(7) 0.2753(7) 0.078(3) Uani 1 d . . .
H10B H 0.2388 0.3692 0.2189 0.093 Uiso 1 calc . . R
C5A C 0.4520(9) 0.2678(10) 0.7252(7) 0.085(4) Uani 1 d . . .
H5A H 0.4424 0.2374 0.7730 0.101 Uiso 1 calc . . R
O3A O 0.6454(5) 0.1931(6) 0.1942(5) 0.105(3) Uani 1 d . . .
C3B C 0.2252(8) 0.2762(11) 0.5709(7) 0.087(4) Uani 1 d . . .
H3B H 0.2237 0.2745 0.6273 0.104 Uiso 1 calc . . R
C14A C 0.4646(10) 0.2567(7) 0.1773(7) 0.099(4) Uani 1 d . . .
H14A H 0.3978 0.2370 0.1689 0.149 Uiso 1 calc . . GR
H14B H 0.4891 0.2821 0.1283 0.149 Uiso 1 calc . . GR
H14C H 0.4653 0.2979 0.2203 0.149 Uiso 1 calc . . GR
C6B C 0.2200(13) 0.5107(11) 0.5331(11) 0.130(7) Uani 1 d . . .
H6B H 0.2122 0.5608 0.5622 0.156 Uiso 1 calc . . R
C5B C 0.2251(9) 0.4338(12) 0.5744(9) 0.102(5) Uani 1 d . . .
H5B H 0.2279 0.4335 0.6309 0.122 Uiso 1 calc . . R
C15A C 0.5096(12) 0.0975(8) 0.1264(6) 0.107(4) Uani 1 d . . .
H15A H 0.5406 0.0437 0.1370 0.161 Uiso 1 calc . . GR
H15B H 0.5322 0.1189 0.0750 0.161 Uiso 1 calc . . GR
H15C H 0.4386 0.0904 0.1249 0.161 Uiso 1 calc . . GR
C7A C 0.4704(8) 0.4005(9) 0.6589(7) 0.086(3) Uani 1 d . . .
H7A H 0.4759 0.4592 0.6619 0.104 Uiso 1 calc . . R
C4B C 0.2260(8) 0.3553(10) 0.5310(7) 0.087(4) Uani 1 d . . .
Cl2 Cl 0.2181(4) 0.2576(3) 0.0209(3) 0.1428(19) Uani 1 d . . .
Cl3 Cl 0.0334(3) 0.1691(3) 0.0406(2) 0.1250(14) Uani 1 d . . .
Cl4 Cl 0.0552(4) 0.3381(3) 0.0999(2) 0.157(2) Uani 1 d . . .
O3B O 0.1207(5) -0.0662(5) 0.3381(5) 0.090(2) Uani 1 d . . .
C15B C 0.2867(9) -0.1050(7) 0.2602(9) 0.108(5) Uani 1 d . . .
H15D H 0.2490 -0.1097 0.2108 0.162 Uiso 1 calc . . GR
H15E H 0.2932 -0.1601 0.2846 0.162 Uiso 1 calc . . GR
H15F H 0.3515 -0.0827 0.2483 0.162 Uiso 1 calc . . GR
C8B C 0.2296(8) 0.4396(8) 0.4051(8) 0.079(3) Uani 1 d . . .
C7B C 0.2262(10) 0.5133(8) 0.4507(10) 0.106(5) Uani 1 d . . .
H7B H 0.2281 0.5656 0.4245 0.127 Uiso 1 calc . . R
C16 C 0.1153(11) 0.2425(8) 0.0830(7) 0.102(4) Uani 1 d . . .
H16 H 0.1384 0.2204 0.1354 0.123 Uiso 1 calc . . R
C14B C 0.2890(11) -0.0502(8) 0.4194(8) 0.121(6) Uani 1 d . . .
H14D H 0.3532 -0.0237 0.4152 0.181 Uiso 1 calc . . GR
H14E H 0.2975 -0.1099 0.4287 0.181 Uiso 1 calc . . GR
H14F H 0.2528 -0.0256 0.4638 0.181 Uiso 1 calc . . GR
C6A C 0.4563(9) 0.3545(11) 0.7286(7) 0.097(5) Uani 1 d . . .
H6A H 0.4497 0.3822 0.7782 0.116 Uiso 1 calc . . R
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Pt1A Cl1A 92.27(11) . . ?
O2A Pt1A S1A 87.80(19) . . ?
O2A Pt1A Cl1A 176.9(2) . . ?
O1A Pt1A S1A 176.0(2) . . ?
O1A Pt1A Cl1A 88.2(2) . . ?
O1A Pt1A O2A 91.6(3) . . ?
S1B Pt1B Cl1B 91.96(11) . . ?
O2B Pt1B S1B 176.7(2) . . ?
O2B Pt1B Cl1B 87.87(18) . . ?
O1B Pt1B S1B 88.2(2) . . ?
O1B Pt1B O2B 91.9(3) . . ?
O1B Pt1B Cl1B 179.7(2) . . ?
O3A S1A Pt1A 114.6(4) . . ?
O3A S1A C14A 109.9(6) . . ?
O3A S1A C15A 108.2(6) . . ?
C14A S1A Pt1A 109.3(4) . . ?
C14A S1A C15A 100.2(6) . . ?
C15A S1A Pt1A 113.7(4) . . ?
O3B S1B Pt1B 114.6(3) . . ?
O3B S1B C15B 107.2(5) . . ?
O3B S1B C14B 110.4(6) . . ?
C15B S1B Pt1B 113.3(4) . . ?
C14B S1B Pt1B 108.5(4) . . ?
C14B S1B C15B 102.2(7) . . ?
C11B O2B Pt1B 125.4(6) . . ?
O2B C11B C12B 126.5(9) . . ?
O2B C11B C10B 114.2(8) . . ?
C10B C11B C12B 119.3(9) . . ?
C11A O2A Pt1A 124.7(6) . . ?
C1A O1A Pt1A 126.2(6) . . ?
C1B O1B Pt1B 125.8(6) . . ?
C11B C12B C1B 123.6(9) . . ?
C11B C12B C13B 117.3(9) . . ?
C1B C12B C13B 119.1(9) . . ?
O2A C11A C12A 126.0(9) . . ?
O2A C11A C10A 113.5(8) . . ?
C12A C11A C10A 120.5(9) . . ?
O1B C1B C12B 126.6(9) . . ?
O1B C1B C2B 112.4(10) . . ?
C2B C1B C12B 121.0(11) . . ?
C11A C12A C13A 116.6(8) . . ?
C11A C12A C1A 125.1(9) . . ?
C1A C12A C13A 118.3(8) . . ?
C9A C10A C11A 121.6(9) . . ?
C10A C9A C8A 121.9(10) . . ?
C13A C8A C9A 116.3(9) . . ?
C7A C8A C9A 122.8(10) . . ?
C7A C8A C13A 120.8(11) . . ?
C3A C4A C13A 118.8(11) . . ?
C5A C4A C3A 122.0(11) . . ?
C5A C4A C13A 119.1(12) . . ?
C2A C3A C4A 122.1(11) . . ?
C12A C13A C4A 119.9(10) . . ?
C8A C13A C12A 123.0(9) . . ?
C8A C13A C4A 117.1(10) . . ?
C3B C2B C1B 120.6(12) . . ?
O1A C1A C12A 125.0(8) . . ?
O1A C1A C2A 115.1(9) . . ?
C12A C1A C2A 119.8(10) . . ?
C3A C2A C1A 121.0(11) . . ?
C12B C13B C4B 117.1(11) . . ?
C8B C13B C12B 122.9(9) . . ?
C8B C13B C4B 120.0(11) . . ?
C10B C9B C8B 121.7(11) . . ?
C9B C10B C11B 121.9(10) . . ?
C6A C5A C4A 122.0(12) . . ?
C2B C3B C4B 121.4(10) . . ?
C7B C6B C5B 120.7(14) . . ?
C6B C5B C4B 120.7(14) . . ?
C6A C7A C8A 120.9(13) . . ?
C3B C4B C13B 120.9(11) . . ?
C3B C4B C5B 122.3(12) . . ?
C5B C4B C13B 116.9(15) . . ?
C13B C8B C9B 116.9(10) . . ?
C7B C8B C13B 120.3(12) . . ?
C7B C8B C9B 122.9(13) . . ?
C6B C7B C8B 121.2(15) . . ?
Cl2 C16 Cl3 110.9(7) . . ?
Cl4 C16 Cl2 110.2(7) . . ?
Cl4 C16 Cl3 110.3(9) . . ?
C5A C6A C7A 120.0(13) . . ?
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
Pt1A S1A 2.184(3) . ?
Pt1A Cl1A 2.291(3) . ?
Pt1A O2A 2.012(6) . ?
Pt1A O1A 1.991(6) . ?
Pt1B S1B 2.197(3) . ?
Pt1B O2B 2.009(6) . ?
Pt1B Cl1B 2.285(3) . ?
Pt1B O1B 1.997(6) . ?
S1A O3A 1.451(7) . ?
S1A C14A 1.767(12) . ?
S1A C15A 1.769(11) . ?
S1B O3B 1.469(7) . ?
S1B C15B 1.805(12) . ?
S1B C14B 1.740(11) . ?
O2B C11B 1.292(11) . ?
C11B C12B 1.419(13) . ?
C11B C10B 1.416(14) . ?
O2A C11A 1.296(10) . ?
O1A C1A 1.282(11) . ?
O1B C1B 1.287(12) . ?
C12B C1B 1.421(14) . ?
C12B C13B 1.440(14) . ?
C11A C12A 1.394(12) . ?
C11A C10A 1.430(13) . ?
C1B C2B 1.411(13) . ?
C12A C13A 1.436(13) . ?
C12A C1A 1.430(12) . ?
C10A C9A 1.324(13) . ?
C9A C8A 1.433(14) . ?
C8A C13A 1.414(14) . ?
C8A C7A 1.394(14) . ?
C4A C3A 1.409(16) . ?
C4A C13A 1.449(14) . ?
C4A C5A 1.390(16) . ?
C3A C2A 1.344(15) . ?
C2B C3B 1.337(18) . ?
C1A C2A 1.439(13) . ?
C13B C4B 1.443(15) . ?
C13B C8B 1.401(16) . ?
C9B C10B 1.356(15) . ?
C9B C8B 1.426(15) . ?
C5A C6A 1.369(17) . ?
C3B C4B 1.408(18) . ?
C6B C5B 1.39(2) . ?
C6B C7B 1.360(18) . ?
C5B C4B 1.429(19) . ?
C7A C6A 1.370(16) . ?
Cl2 C16 1.734(14) . ?
Cl3 C16 1.742(14) . ?
Cl4 C16 1.733(12) . ?
C8B C7B 1.383(15) . ?
