Structures, Photoluminescence, and Reversible Vapoluminescence Properties of Neutral Platinum(II) Complexes Containing Extended π-Conjugated Cyclometalated Ligands
Steven C. F. Kui; Stephen Sin-Yin Chui; Chi-Ming Che; Nianyong Zhu; Journal of the American Chemical Society 128 (2006) 8297–8309; doi:10.1021/ja061422x

data_4110662
_publ_section_title
;
 Structures, Photoluminescence, and Reversible Vapoluminescence Properties
 of Neutral Platinum(II) Complexes Containing Extended \p-Conjugated
 Cyclometalated Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8297
_journal_page_last               8309
_journal_paper_doi               10.1021/ja061422x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C27 H21 N O Pt S'
_chemical_formula_sum            'C27 H21 N O Pt S'
_chemical_formula_weight         602.60
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 110.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.108(2)
_cell_length_b                   12.169(2)
_cell_length_c                   15.555(3)
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_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2151.5(8)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.946
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_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
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_exptl_absorpt_coefficient_mu    6.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0371
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_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^)+(0.0220P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2928
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           mar743
_cod_original_cell_volume        2151.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
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