Triboluminescence and Metal Phosphor for Organic Light-Emitting Diodes: Functional Pt(II) Complexes with Both 2-Pyridylimidazol-2-ylidene and Bipyrazolate Chelates.
Hsu, Che-Wei; Ly, Kiet Tuong; Lee, Wei-Kai; Wu, Chung-Chih; Wu, Lai-Chin; Lee, Jey-Jau; Lin, Tzu-Chieh; Liu, Shih-Hung; Chou, Pi-Tai; Lee, Gene-Hsiang; Chi, Yun; ACS applied materials & interfaces 8 (2016) 33888–33898; doi:10.1021/acsami.6b12707

data_4516623
_publ_section_title
;
 Triboluminescence and Metal Phosphor for Organic Light-Emitting Diodes:
 Functional Pt(II) Complexes with Both 2-Pyridylimidazol-2-ylidene and
 Bipyrazolate Chelates.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33888
_journal_page_last               33898
_journal_paper_doi               10.1021/acsami.6b12707
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C23 H23 F6 N7 Pt'
_chemical_formula_weight         706.57
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.0948(2)
_cell_length_b                   14.0948(2)
_cell_length_c                   21.1510(3)
_cell_measurement_reflns_used    16228
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.67
_cell_volume                     3638.98(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16228
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_T_max  0.4186
_exptl_absorpt_correction_T_min  0.2028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.368
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                4773
_reflns_number_total             5508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b12707_si_002.cif
_cod_data_source_block           ic17457
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               4516623