Highly Phosphorescent Crystals of Vaulted trans-Bis(salicylaldiminato)platinum(II) Complexes
Naruyoshi Komiya; Minoru Okada; Kanako Fukumoto; Daisuke Jomori; Takeshi Naota; Journal of the American Chemical Society 133 (2011) 6493–6496; doi:10.1021/ja110398p

data_4106059
_publ_section_title
;
 Highly Phosphorescent Crystals of Vaulted
 trans-Bis(salicylaldiminato)platinum(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6493
_journal_page_last               6496
_journal_paper_doi               10.1021/ja110398p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C23 H28 N2 O2 Pt '
_chemical_formula_sum            'C23 H28 N2 O2 Pt'
_chemical_formula_weight         559.58
_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'
_cell_angle_alpha                103.6153(14)
_cell_angle_beta                 102.9271(13)
_cell_angle_gamma                114.0341(12)
_cell_formula_units_Z            4
_cell_length_a                   13.0042(5)
_cell_length_b                   13.5725(6)
_cell_length_c                   14.1166(7)
_cell_measurement_reflns_used    40409
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2063.30(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39987
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.794
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       block
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9422
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                7371
_reflns_number_total             9422
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110398p_si_004.cif
_cod_data_source_block           4b
_cod_original_formula_sum        'C23 H28 N2 O2 Pt '
_cod_database_code               4106059