#------------------------------------------------------------------------------
#$Date: 2023-04-27 01:58:17 +0300 (Thu, 27 Apr 2023) $
#$Revision: 282862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712872.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_7712872
loop_
_publ_author_name
'Corral-Zorzano, Andrea'
'Gómez de Segura, David'
'Lalinde, Elena'
'Moreno, M. Teresa'
_publ_section_title
;
 Phosphorescent 2-phenylbenzothiazole PtIV bis-cyclometalated
 complexes with phenanthroline-based ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00801k
_journal_year                    2023
_chemical_formula_moiety         'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_sum            'C26 H16 Cl2 N2 Pt S2'
_chemical_formula_weight         686.52
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-05-18T13:23:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5836(6)
_cell_length_b                   14.5133(7)
_cell_length_c                   24.9740(11)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71076
_cell_volume                     4561.0(4)
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.036063
_diffrn_orient_matrix_UB_12      -0.048262
_diffrn_orient_matrix_UB_13      0.022057
_diffrn_orient_matrix_UB_21      -0.058035
_diffrn_orient_matrix_UB_22      0.04455
_diffrn_orient_matrix_UB_23      0.008831
_diffrn_orient_matrix_UB_31      -0.040579
_diffrn_orient_matrix_UB_32      -0.020822
_diffrn_orient_matrix_UB_33      -0.032231
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            257759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.693
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.589
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.053
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+10.3378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0
_reflns_number_gt                4529
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00801k2.cif
_cod_data_source_block           2
_cod_database_code               7712872
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.57865(2) 0.27872(2) 0.61684(2) 0.01195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59674(4) 0.40127(4) 0.55036(2) 0.01797(11) Uani 1 1 d . . . . .
Cl2 Cl 0.64171(4) 0.38226(4) 0.68705(2) 0.01943(11) Uani 1 1 d . . . . .
S2 S 0.28736(5) 0.27283(4) 0.71924(2) 0.01869(12) Uani 1 1 d . . . . .
S1 S 0.81534(5) 0.12100(4) 0.52068(2) 0.01959(12) Uani 1 1 d . . . . .
N1 N 0.71676(15) 0.22847(13) 0.58573(8) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.43319(15) 0.30706(13) 0.64984(8) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.51735(19) 0.19841(15) 0.55833(9) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.47865(18) 0.17486(16) 0.70159(9) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.3829(2) 0.13335(17) 0.50091(10) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.310011 0.123241 0.492939 0.025 Uiso 1 1 calc R U . . .
C23 C 0.27973(19) 0.51278(16) 0.60647(10) 0.0185(5) Uani 1 1 d . . . . .
H23 H 0.281066 0.562792 0.581941 0.022 Uiso 1 1 calc R U . . .
C6 C 0.59491(19) 0.15925(16) 0.52498(9) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.86540(19) 0.28007(17) 0.64532(10) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.822211 0.319302 0.66661 0.023 Uiso 1 1 calc R U . . .
C13 C 0.82260(19) 0.23059(16) 0.60242(9) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.5672(2) 0.10958(16) 0.47918(10) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.620505 0.084534 0.456538 0.024 Uiso 1 1 calc R U . . .
C7 C 0.70233(19) 0.17390(15) 0.54360(9) 0.0159(5) Uani 1 1 d . . . . .
C20 C 0.40641(18) 0.24909(17) 0.68841(9) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.36385(19) 0.45107(16) 0.60701(9) 0.0171(5) Uani 1 1 d . . . . .
H22 H 0.422947 0.458593 0.583747 0.021 Uiso 1 1 calc R U . . .
C24 C 0.19290(19) 0.50343(17) 0.64107(10) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.136473 0.546829 0.639507 0.024 Uiso 1 1 calc R U . . .
C25 C 0.18824(19) 0.43191(17) 0.67744(9) 0.0191(5) Uani 1 1 d . . . . .
H25 H 0.129967 0.425816 0.701366 0.023 Uiso 1 1 calc R U . . .
C14 C 0.57059(18) 0.17296(16) 0.66956(9) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.41081(19) 0.18439(16) 0.54650(10) 0.0179(5) Uani 1 1 d . . . . .
H2 H 0.357206 0.20917 0.569082 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4604(2) 0.09742(17) 0.46732(10) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.44019 0.064392 0.436088 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9729(2) 0.26999(18) 0.65576(10) 0.0231(5) Uani 1 1 d . . . . .
H11 H 1.003437 0.302121 0.685122 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6284(2) 0.03896(17) 0.71802(10) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.679692 -0.008112 0.723624 0.025 Uiso 1 1 calc R U . . .
C21 C 0.35865(18) 0.37740(15) 0.64298(9) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.8883(2) 0.17452(16) 0.57082(9) 0.0180(5) Uani 1 1 d . . . . .
C26 C 0.27180(18) 0.36901(16) 0.67791(9) 0.0160(5) Uani 1 1 d . . . . .
C9 C 0.9967(2) 0.16626(18) 0.58086(10) 0.0232(5) Uani 1 1 d . . . . .
H9 H 1.04073 0.129265 0.558687 0.028 Uiso 1 1 calc R U . . .
C15 C 0.64472(19) 0.10367(16) 0.67737(10) 0.0186(5) Uani 1 1 d . . . . .
H15 H 0.706068 0.100154 0.655296 0.022 Uiso 1 1 calc R U . . .
C18 C 0.46254(19) 0.10982(16) 0.74217(9) 0.0186(5) Uani 1 1 d . . . . .
H18 H 0.400404 0.112008 0.763733 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5385(2) 0.04219(17) 0.75043(10) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.529276 -0.001886 0.778166 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0380(2) 0.21341(19) 0.62396(11) 0.0259(6) Uani 1 1 d . . . . .
H10 H 1.111322 0.207597 0.632295 0.031 Uiso 1 1 calc R U . . .
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 0 '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'
N N 0.0061 0.0033 '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
C1 Pt1 C14 90.79(9) . . ?
C1 Pt1 N1 81.00(9) . . ?
C14 Pt1 N1 91.11(8) . . ?
C1 Pt1 N2 93.76(9) . . ?
C14 Pt1 N2 81.14(9) . . ?
N1 Pt1 N2 170.62(8) . . ?
C1 Pt1 Cl2 176.05(7) . . ?
C14 Pt1 Cl2 90.91(7) . . ?
N1 Pt1 Cl2 102.52(6) . . ?
N2 Pt1 Cl2 82.99(6) . . ?
C1 Pt1 Cl1 87.94(6) . . ?
C14 Pt1 Cl1 176.55(7) . . ?
N1 Pt1 Cl1 85.53(5) . . ?
N2 Pt1 Cl1 102.14(6) . . ?
Cl2 Pt1 Cl1 90.55(2) . . ?
C20 S2 C26 89.61(11) . . ?
C7 S1 C8 89.85(12) . . ?
C7 N1 C13 112.32(19) . . ?
C7 N1 Pt1 113.48(16) . . ?
C13 N1 Pt1 133.77(16) . . ?
C20 N2 C21 112.52(19) . . ?
C20 N2 Pt1 113.12(15) . . ?
C21 N2 Pt1 134.21(16) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 Pt1 127.37(18) . . ?
C6 C1 Pt1 113.40(17) . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 C20 125.1(2) . . ?
C14 C19 C20 113.7(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C22 C23 C24 121.8(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 125.0(2) . . ?
C1 C6 C7 113.6(2) . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
N1 C13 C12 127.4(2) . . ?
N1 C13 C8 112.4(2) . . ?
C12 C13 C8 120.1(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C7 C6 118.0(2) . . ?
N1 C7 S1 114.69(18) . . ?
C6 C7 S1 127.06(18) . . ?
N2 C20 C19 118.6(2) . . ?
N2 C20 S2 114.88(18) . . ?
C19 C20 S2 126.48(18) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 Pt1 127.45(18) . . ?
C19 C14 Pt1 113.34(16) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N2 C21 C22 127.3(2) . . ?
N2 C21 C26 112.5(2) . . ?
C22 C21 C26 120.1(2) . . ?
C9 C8 C13 121.7(2) . . ?
C9 C8 S1 127.5(2) . . ?
C13 C8 S1 110.73(18) . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 S2 127.83(19) . . ?
C21 C26 S2 110.44(17) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
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
Pt1 C1 2.022(2) . ?
Pt1 C14 2.025(2) . ?
Pt1 N1 2.0386(19) . ?
Pt1 N2 2.0490(19) . ?
Pt1 Cl2 2.4418(6) . ?
Pt1 Cl1 2.4438(6) . ?
S2 C20 1.719(2) . ?
S2 C26 1.747(2) . ?
S1 C7 1.714(2) . ?
S1 C8 1.736(3) . ?
N1 C7 1.329(3) . ?
N1 C13 1.396(3) . ?
N2 C20 1.323(3) . ?
N2 C21 1.397(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.403(3) . ?
C19 C18 1.400(3) . ?
C19 C14 1.407(3) . ?
C19 C20 1.447(3) . ?
C3 C4 1.388(4) . ?
C3 C2 1.403(3) . ?
C3 H3 0.95 . ?
C23 C22 1.387(3) . ?
C23 C24 1.400(3) . ?
C23 H23 0.95 . ?
C6 C5 1.396(3) . ?
C6 C7 1.445(3) . ?
C12 C11 1.386(4) . ?
C12 C13 1.398(3) . ?
C12 H12 0.95 . ?
C13 C8 1.403(3) . ?
C5 C4 1.388(4) . ?
C5 H5 0.95 . ?
C22 C21 1.398(3) . ?
C22 H22 0.95 . ?
C24 C25 1.381(3) . ?
C24 H24 0.95 . ?
C25 C26 1.393(3) . ?
C25 H25 0.95 . ?
C14 C15 1.385(3) . ?
C2 H2 0.95 . ?
C4 H4 0.95 . ?
C11 C10 1.405(4) . ?
C11 H11 0.95 . ?
C16 C17 1.392(4) . ?
C16 C15 1.398(3) . ?
C16 H16 0.95 . ?
C21 C26 1.404(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.95 . ?
C15 H15 0.95 . ?
C18 C17 1.386(3) . ?
C18 H18 0.95 . ?
C17 H17 0.95 . ?
C10 H10 0.95 . ?
