Luminescent Pt(ii) complexes featuring imidazolylidene-pyridylidene and dianionic bipyrazolate: from fundamentals to OLED fabrications
Chung-Hao Tseng; Mark A. Fox; Jia-Ling Liao; Chia-Hao Ku; Zong-Ting Sie; Chih-Hao Chang; Jin-Yun Wang; Zhong-Ning Chen; Gene-Hsiang Lee; Yun Chi; Journal of Materials Chemistry C 5 (2017) 1420–1435; doi:10.1039/C6TC05154E

data_7235180
_publ_section_title
;
 Luminescent Pt(ii) complexes featuring imidazolylidene-pyridylidene and
 dianionic bipyrazolate: from fundamentals to OLED fabrications
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1420
_journal_page_last               1435
_journal_paper_doi               10.1039/C6TC05154E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C46 H50 F12 N14 O3 Pt2'
_chemical_formula_weight         1465.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                72.0438(10)
_cell_angle_beta                 69.3280(10)
_cell_angle_gamma                68.7506(9)
_cell_formula_units_Z            2
_cell_length_a                   12.2448(6)
_cell_length_b                   15.2481(8)
_cell_length_c                   16.3269(8)
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.66
_cell_volume                     2600.7(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    5.472
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.0865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9941
_reflns_number_total             11904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1420.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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_database_code               7235180
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.536
_shelx_res_checksum              66350
_shelx_hkl_checksum              3074