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_4302082
_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         'C27 H23 N O2 Pt S'
_chemical_formula_sum            'C27 H23 N O2 Pt S'
_chemical_formula_weight         620.61
_chemical_name_systematic
; 
Platinum(II)(acetyl acetonato)(2,5-bis(2-thienyl)
cyclopenteno[c]pyridinato-N,C3)
;
_space_group_IT_number           14
_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                 104.809(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3039(4)
_cell_length_b                   7.7755(4)
_cell_length_c                   23.7483(9)
_cell_measurement_reflns_used    8292
_cell_measurement_temperature    123
_cell_measurement_theta_max      66.5653
_cell_measurement_theta_min      3.3909
_cell_volume                     2196.51(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 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      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9172
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.68
_diffrn_reflns_theta_max         66.68
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0584P)^2^+2.3338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                3650
_reflns_number_total             3729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic802401j_si_003_1.cif
_cod_data_source_block           '[Pt(L7)(acac)]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302082