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_4106063
_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         'C27 H36 N2 O2 Pt '
_chemical_formula_sum            'C27 H36 N2 O2 Pt'
_chemical_formula_weight         615.68
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0904(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.9034(4)
_cell_length_b                   19.6605(7)
_cell_length_c                   23.3795(10)
_cell_measurement_reflns_used    53304
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     4999.0(3)
_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    SIR92
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41238
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             2448.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10568
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+21.5303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                10080
_reflns_number_total             10568
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja110398p_si_008.cif
_cod_data_source_block           4f
_cod_original_formula_sum        'C27 H36 N2 O2 Pt '
_cod_database_code               4106063