Versatile Pt(II) Pyrazolate Complexes: Emission Tuning via Interplay of Chelate Designs and Stacking Assemblies.
Ko, Chang-Lun; Hung, Wen-Yi; Chen, Po-Ting; Wang, Tsai-Hui; Hsu, Hsiu-Fu; Liao, Jia-Ling; Ly, Kiet Tuong; Wang, Sheng Fu; Yu, Chang-Hung; Liu, Shih-Hung; Lee, Gene-Hsiang; Tai, Wun-Shan; Chou, Pi-Tai; Chi, Yun; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b23388

data_4517524
_publ_section_title
;
 Versatile Pt(II) Pyrazolate Complexes: Emission Tuning via Interplay of
 Chelate Designs and Stacking Assemblies.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b23388
_journal_year                    2020
_chemical_formula_sum            'C17 H16 F3 N4 O2 Pt0.5'
_chemical_formula_weight         462.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.2112(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6532(4)
_cell_length_b                   7.2160(2)
_cell_length_c                   18.2271(5)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_cell_volume                     1761.49(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.207
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+2.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3279
_reflns_number_total             4035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b23388_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H16 F3 N4 O2 Pt0.50'
_cod_database_code               4517524
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.645
_shelx_res_checksum              29
_shelx_hkl_checksum              29759