Pt(II) Phosphors Featuring Both Dicarbene and Functional Biazolate Chelates: Synthesis, Luminescent Properties, and Applications in Organic Light-Emitting Diodes.
Liao, Jia-Ling; Chi, Yun; Wang, Jin-Yun; Chen, Zhong-Ning; Tsai, Zheng-Hua; Hung, Wen-Yi; Tseng, Meu-Rurng; Lee, Gene-Hsiang; Inorganic chemistry 55 (2016) 6394–6404; doi:10.1021/acs.inorgchem.6b00097

data_4347377
_publ_section_title
;
 Pt(II) Phosphors Featuring Both Dicarbene and Functional Biazolate
 Chelates: Synthesis, Luminescent Properties, and Applications in Organic
 Light-Emitting Diodes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6394
_journal_page_last               6404
_journal_paper_doi               10.1021/acs.inorgchem.6b00097
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C24.5 H29 Cl3 F6 N8 Pt'
_chemical_formula_weight         851.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.4083(11)
_cell_angle_beta                 65.8115(10)
_cell_angle_gamma                83.5424(12)
_cell_formula_units_Z            2
_cell_length_a                   11.5196(6)
_cell_length_b                   12.2014(7)
_cell_length_c                   13.1408(7)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.34
_cell_volume                     1553.34(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20170
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  0.7599
_exptl_absorpt_correction_T_min  0.1957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.323
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+2.8511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                6593
_reflns_number_total             7117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00097_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1553.35(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24.50 H29 Cl3 F6 N8 Pt'
_cod_database_code               4347377