Synthesis of Cyclometallated Platinum Complexes with Substituted Thienylpyridines and Detailed Characterization of Their Luminescence Properties
Dmitry N Kozhevnikov; Valery Kozhevnikov; Maria M. Ustinova; Amedeo Santoro; Duncan W. Bruce; Burkhard König; Rafal Czerwieniec; Tobias Fischer; Manfred Zabel; Hartmut Yersin; Inorganic Chemistry 48 (2009) 4179–4189; doi:10.1021/ic802401j

data_4302083
_publ_contact_author_address
;
Universit\"at Regensburg
Institute of Physical and Theoretical Chemistry  
   D-93040 Regensburg
   Germany
;
_publ_contact_author_email
;
hartmut.yersin@chemie.uni-regensburg.de   
;
_publ_contact_author_fax
;
+49 941 943 4488
;
_publ_contact_author_name
;
Hartmut Yersin
;
_publ_contact_author_phone
;       
+49 941 943 4463 
;
_publ_section_title
;
Synthesis of Cyclometallated Platinum Complexes with Substituted
Thienylpyridines and Detailed Characterization of Their Luminescence
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4179
_journal_page_last               4189
_journal_paper_doi               10.1021/ic802401j
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C23 H21 N O2 Pt S'
_chemical_formula_sum            'C23 H21 N O2 Pt S'
_chemical_formula_weight         570.56
_chemical_name_systematic
;
Platinum(II)(acetyl acetonato)(5-Phenyl-2-
(2-thienyl)cyclopenteno[c]pyridinato-N,C3)
;
_space_group_IT_number           2
_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                66.667(4)
_cell_angle_beta                 73.607(3)
_cell_angle_gamma                76.079(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3848(3)
_cell_length_b                   12.2243(5)
_cell_length_c                   12.2985(4)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.6029
_cell_measurement_theta_min      3.0913
_cell_volume                     967.49(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12996
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        32.71
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.30 (release 18-06-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'red to orange'
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                5386
_reflns_number_total             6371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic802401j_si_003_2.cif
_cod_data_source_block           '[Pt(L5)(acac)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302083