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_4333156
_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            'C37 H28 Cl2 F2 N4 O3 Pt'
_chemical_formula_weight         880.62
_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                68.0830(10)
_cell_angle_beta                 87.4360(10)
_cell_angle_gamma                81.3220(10)
_cell_formula_units_Z            4
_cell_length_a                   12.5305(7)
_cell_length_b                   16.5828(9)
_cell_length_c                   18.2259(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3473.0(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12046
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                7292
_reflns_number_total             12046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061566csup2.cif
_cod_data_source_block           wy1410wm
_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               4333156