Isoelectronic Pt(II) Complexes of Cyclometalating C^N^N Ligands with Phenyl/(Benzo)thiophenyl and Pyridyl/(Benzo)thiazolyl Moieties
Krause, Maren; Friedel, Joshua; Buss, Stefan; Bruenkink, Dana; Berger, Annemarie; Strassert, Cristian Alejandro; Doltsinis, Nikos; Klein, Axel; Dalton Transactions  (2022) –; doi:10.1039/D2DT02688K

data_7711374
_publ_section_title
;
 Isoelectronic Pt(II) Complexes of Cyclometalating C^N^N 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              1154
_olex2_submission_special_instructions 'No special instructions were received'