Phosphorescent Thiazol-2-ylidene Platinum(II) Complexes with β-Ketoiminates: Single Isomer Formation by Ligand Architecture
Leopold, Hendrik; Strassner, Thomas; Organometallics 35 (2016) 4050–; doi:10.1021/acs.organomet.6b00710

data_4089106
_publ_section_title
;
 Phosphorescent Thiazol-2-ylidene Platinum(II) Complexes with
 \b-Ketoiminates: Single Isomer Formation by Ligand Architecture
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4050
_journal_paper_doi               10.1021/acs.organomet.6b00710
_journal_volume                  35
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C26 H24 N2 O Pt S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.5 H25 Cl N2 O Pt S'
_chemical_formula_weight         650.07
_chemical_melting_point          598
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.191(13)
_cell_angle_beta                 78.344(10)
_cell_angle_gamma                88.468(8)
_cell_formula_units_Z            4
_cell_length_a                   8.6210(3)
_cell_length_b                   16.239(3)
_cell_length_c                   18.505(5)
_cell_measurement_reflns_used    6338
_cell_measurement_temperature    198
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.00
_cell_volume                     2352.3(8)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics
;
 'PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997), MERCURY 
 (van de Streek, J. 2006)'
;
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      198
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39715
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.190
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0564P)^2^+36.7651P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                6338
_reflns_number_total             8561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6b00710_si_002.cif
_cod_data_source_block           compound_12
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C53 H50 Cl2 N4 O2 Pt2 S2'
_cod_original_formula_weight         1300.15
_cod_original_formula_moiety         '2(C26 H24 N2 O Pt S), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               4089106
_shelx_res_checksum              78150
_shelx_hkl_checksum              43502