#------------------------------------------------------------------------------
#$Date: 2022-10-01 01:52:30 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711374.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_7711374
loop_
_publ_author_name
'Krause, Maren'
'Friedel, Joshua'
'Buss, Stefan'
'Bruenkink, Dana'
'Berger, Annemarie'
'Strassert, Cristian Alejandro'
'Doltsinis, Nikos'
'Klein, Axel'
_publ_section_title
;
 Isoelectronic Pt(II) Complexes of Cyclometalating CNN Ligands with
 Phenyl/(Benzo)thiophenyl and Pyridyl/(Benzo)thiazolyl Moieties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02688K
_journal_year                    2022
_chemical_formula_moiety         'C20 H13 Cl N2 Pt S, C H2 Cl2'
_chemical_formula_sum            'C21 H15 Cl3 N2 Pt S'
_chemical_formula_weight         629.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc27w4kv
_audit_creation_date             2021-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.887(6)
_cell_angle_beta                 103.515(6)
_cell_angle_gamma                102.960(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9533(7)
_cell_length_b                   9.8707(8)
_cell_length_c                   14.3097(11)
_cell_measurement_reflns_used    13115
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.293
_cell_measurement_theta_min      2.213
_cell_volume                     1018.48(16)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS IIT'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13115
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.293
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    7.397
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2005) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       Block
_exptl_crystal_F_000             601
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0753P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             5443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02688k3.cif
_cod_data_source_block           '[Pt(th(ppy)py)Cl]'
_cod_original_cell_volume        1018.48(15)
_cod_database_code               7711374
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C2(H2), C13(H13), C31(H31), C3(H3), C35(H35), C22(H22),
 C4(H4), C32(H32), C34(H34), C33(H33), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.46972(4) 0.71343(3) 0.62269(2) 0.04680(13) Uani 1 1 d . . . . .
S1 S 0.8999(3) 1.1013(2) 0.64632(16) 0.0622(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4394(4) 0.6744(3) 0.77073(16) 0.0694(6) Uani 1 1 d . . . . .
N1 N 0.4958(8) 0.7424(6) 0.4953(4) 0.0438(12) Uani 1 1 d . . . . .
N2 N 0.2736(8) 0.5261(7) 0.5194(5) 0.0484(13) Uani 1 1 d . . . . .
C1 C 0.1629(12) 0.4194(8) 0.5371(6) 0.0556(19) Uani 1 1 d . . . . .
H1 H 0.168535 0.423659 0.603387 0.067 Uiso 1 1 calc R . . . .
C14 C 0.6218(10) 0.8642(8) 0.4988(6) 0.0478(15) Uani 1 1 d . . . . .
C11 C 0.4208(11) 0.6566(8) 0.3190(6) 0.0506(16) Uani 1 1 d . . . . .
H11 H 0.352908 0.585435 0.259144 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3976(10) 0.6421(8) 0.4094(5) 0.0455(15) Uani 1 1 d . . . . .
C21 C 0.6688(11) 0.8980(9) 0.6788(6) 0.0525(17) Uani 1 1 d . . . . .
C2 C 0.0416(12) 0.3040(9) 0.4628(8) 0.061(2) Uani 1 1 d . . . . .
H2 H -0.034972 0.231964 0.478276 0.074 Uiso 1 1 calc R . . . .
C20 C 0.7166(10) 0.9485(8) 0.6025(6) 0.0504(16) Uani 1 1 d . . . . .
C12 C 0.5479(10) 0.7798(8) 0.3191(6) 0.0480(15) Uani 1 1 d . . . . .
C13 C 0.6458(11) 0.8841(8) 0.4099(6) 0.0521(17) Uani 1 1 d . . . . .
H13 H 0.728342 0.968057 0.410825 0.063 Uiso 1 1 calc R . . . .
C30 C 0.5776(11) 0.7985(8) 0.2245(5) 0.0497(16) Uani 1 1 d . . . . .
C31 C 0.5774(12) 0.6829(9) 0.1491(6) 0.0551(18) Uani 1 1 d . . . . .
H31 H 0.557424 0.590397 0.157403 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2686(10) 0.5189(8) 0.4233(6) 0.0474(15) Uani 1 1 d . . . . .
C3 C 0.0332(12) 0.2949(9) 0.3657(7) 0.064(2) Uani 1 1 d . . . . .
H3 H -0.048566 0.215918 0.314298 0.077 Uiso 1 1 calc R . . . .
C35 C 0.6087(11) 0.9367(8) 0.2076(6) 0.0538(17) Uani 1 1 d . . . . .
H35 H 0.613811 1.016942 0.257917 0.065 Uiso 1 1 calc R . . . .
C22 C 0.7853(12) 0.9873(10) 0.7737(6) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.773395 0.972124 0.834008 0.072 Uiso 1 1 calc R . . . .
C4 C 0.1471(11) 0.4037(8) 0.3433(6) 0.0553(18) Uani 1 1 d . . . . .
H4 H 0.142531 0.399982 0.277210 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6073(13) 0.7050(10) 0.0607(6) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.610587 0.627590 0.011075 0.076 Uiso 1 1 calc R . . . .
C34 C 0.6310(13) 0.9546(10) 0.1210(6) 0.0597(19) Uani 1 1 d . . . . .
H34 H 0.646181 1.046020 0.111180 0.072 Uiso 1 1 calc R . . . .
C33 C 0.6318(11) 0.8404(10) 0.0463(6) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.648746 0.854438 -0.013355 0.073 Uiso 1 1 calc R . . . .
C23 C 0.9175(13) 1.0984(10) 0.7682(7) 0.065(2) Uani 1 1 d . . . . .
H23 H 1.006778 1.164929 0.824047 0.078 Uiso 1 1 calc R . . . .
Cl11 Cl -0.0015(7) 0.2258(5) 0.0606(3) 0.1257(14) Uani 1 1 d . . . . .
Cl10 Cl -0.0485(8) 0.5105(5) 0.1220(4) 0.1385(15) Uani 1 1 d . . . . .
C40 C -0.1517(18) 0.3281(19) 0.0525(14) 0.128(6) Uani 1 1 d . . . . .
H40A H -0.249887 0.287934 0.077024 0.154 Uiso 1 1 calc R . . . .
H40B H -0.202779 0.322143 -0.017311 0.154 Uiso 1 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'
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
N1 Pt1 Cl1 178.76(18) . . ?
N1 Pt1 N2 79.1(2) . . ?
N1 Pt1 C21 82.2(3) . . ?
N2 Pt1 Cl1 100.04(18) . . ?
C21 Pt1 Cl1 98.6(2) . . ?
C21 Pt1 N2 161.3(3) . . ?
C20 S1 C23 90.4(4) . . ?
C14 N1 Pt1 117.9(5) . . ?
C10 N1 Pt1 119.9(5) . . ?
C10 N1 C14 122.1(6) . . ?
C1 N2 Pt1 129.0(6) . . ?
C1 N2 C5 118.7(7) . . ?
C5 N2 Pt1 112.3(5) . . ?
N2 C1 C2 122.9(8) . . ?
N1 C14 C20 110.0(6) . . ?
N1 C14 C13 118.7(7) . . ?
C13 C14 C20 131.2(7) . . ?
C10 C11 C12 118.9(7) . . ?
N1 C10 C11 120.8(7) . . ?
N1 C10 C5 113.0(6) . . ?
C11 C10 C5 126.2(6) . . ?
C20 C21 Pt1 111.0(6) . . ?
C20 C21 C22 110.6(7) . . ?
C22 C21 Pt1 138.2(7) . . ?
C3 C2 C1 119.4(8) . . ?
C14 C20 S1 127.7(6) . . ?
C21 C20 S1 113.2(6) . . ?
C21 C20 C14 118.9(7) . . ?
C11 C12 C30 120.5(7) . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 C30 120.6(7) . . ?
C14 C13 C12 120.5(7) . . ?
C31 C30 C12 121.7(7) . . ?
C31 C30 C35 117.4(7) . . ?
C35 C30 C12 120.9(7) . . ?
C30 C31 C32 120.1(8) . . ?
N2 C5 C10 115.6(6) . . ?
N2 C5 C4 121.4(7) . . ?
C4 C5 C10 123.0(7) . . ?
C2 C3 C4 119.8(8) . . ?
C34 C35 C30 121.5(7) . . ?
C23 C22 C21 113.3(8) . . ?
C3 C4 C5 117.7(8) . . ?
C33 C32 C31 120.5(8) . . ?
C35 C34 C33 121.2(8) . . ?
C34 C33 C32 119.2(8) . . ?
C22 C23 S1 112.5(7) . . ?
Cl11 C40 Cl10 112.2(8) . . ?
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 Cl1 2.292(2) . ?
Pt1 N1 1.957(6) . ?
Pt1 N2 2.109(6) . ?
Pt1 C21 1.983(8) . ?
S1 C20 1.720(8) . ?
S1 C23 1.725(9) . ?
N1 C14 1.365(10) . ?
N1 C10 1.328(9) . ?
N2 C1 1.325(10) . ?
N2 C5 1.351(10) . ?
C1 C2 1.359(12) . ?
C14 C20 1.451(10) . ?
C14 C13 1.379(11) . ?
C11 C10 1.382(10) . ?
C11 C12 1.396(10) . ?
C10 C5 1.489(10) . ?
C21 C20 1.392(11) . ?
C21 C22 1.411(11) . ?
C2 C3 1.356(13) . ?
C12 C13 1.388(11) . ?
C12 C30 1.470(11) . ?
C30 C31 1.385(10) . ?
C30 C35 1.416(11) . ?
C31 C32 1.395(11) . ?
C5 C4 1.395(10) . ?
C3 C4 1.390(12) . ?
C35 C34 1.335(11) . ?
C22 C23 1.369(13) . ?
C32 C33 1.375(13) . ?
C34 C33 1.372(12) . ?
Cl11 C40 1.729(17) . ?
Cl10 C40 1.749(18) . ?
