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_4106058
_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         'C22 H26 N2 O2 Pt '
_chemical_formula_sum            'C22 H26 N2 O2 Pt'
_chemical_formula_weight         545.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 124.2587(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   34.9026(13)
_cell_length_b                   11.1394(4)
_cell_length_c                   25.5872(10)
_cell_measurement_reflns_used    61115
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     8222.2(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.134
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61030
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    6.817
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             4256.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.65
_refine_diff_density_min         -3.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9346
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                6602
_reflns_number_total             9346
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110398p_si_003.cif
_cod_data_source_block           4a
_cod_original_formula_sum        'C22 H26 N2 O2 Pt '
_cod_database_code               4106058