Photoluminescence of a New Material: Cyclometalated C∧C* Thiazole-2-ylidene Platinum(II) Complexes
Leopold, Hendrik; Tronnier, Alexander; Wagenblast, Gerhard; Münster, Ingo; Strassner, Thomas; Organometallics 35 (2016) 959–; doi:10.1021/acs.organomet.5b00991

data_4088293
_publ_section_title
;
 Photoluminescence of a New Material: Cyclometalated C&#x2227;C*
 Thiazole-2-ylidene Platinum(II) Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              959
_journal_paper_doi               10.1021/acs.organomet.5b00991
_journal_volume                  35
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H16 Br N O2 Pt S'
_chemical_formula_sum            'C16 H16 Br N O2 Pt S'
_chemical_formula_weight         561.35
_chemical_melting_point          551
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 121.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.518(3)
_cell_length_b                   7.5600(11)
_cell_length_c                   21.820(3)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    198
_cell_measurement_theta_max      25.514
_cell_measurement_theta_min      2.073
_cell_volume                     1620.7(7)
_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), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0864
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28118
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    11.257
_exptl_absorpt_correction_T_max  0.033
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.301
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+13.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                2040
_reflns_number_total             3013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5b00991_si_002.cif
_cod_data_source_block           compound_26
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088293