Phosphorescent Platinum(II) Complexes Derived from Multifunctional Chromophores: Synthesis, Structures, Photophysics, and Electroluminescence
He, Ze; Wong, Wai-Yeung; Yu, Xiaoming; Kwok, Hoi-Sing; Lin, Zhenyang; Inorganic Chemistry 45 (2006) 10922–10937; doi:10.1021/ic061566c

data_4333158
_publ_section_title
;
 Phosphorescent Platinum(II) Complexes Derived from Multifunctional
 Chromophores:&#x00A0; Synthesis, Structures, Photophysics, and
 Electroluminescence
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10922
_journal_page_last               10937
_journal_paper_doi               10.1021/ic061566c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C39 H34 Cl2 N4 O3 Pt'
_chemical_formula_weight         872.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.2070(10)
_cell_angle_beta                 103.1460(10)
_cell_angle_gamma                90.1550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9455(6)
_cell_length_b                   13.5126(8)
_cell_length_c                   14.3504(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1808.25(18)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7848
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0326P)^2^+0.5760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                5708
_reflns_number_total             6239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061566csup4.cif
_cod_data_source_block           wy1068wm
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333158