Phosphorescent Pt(ii) complexes bearing cyclometalated difluorophenylpyridinate and diphosphine building blocks
Shahsavari, Hamid R.; Chamyani, Samira; Aghakhanpour, Reza Babadi; Dolatyari, Vahideh; Paziresh, Sareh; New Journal of Chemistry 47 (2023) 1435–1443; doi:10.1039/D2NJ05555D

data_7062170
_publ_section_title
;
 Phosphorescent Pt(ii) complexes bearing cyclometalated
 difluorophenylpyridinate and diphosphine building blocks
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1435
_journal_page_last               1443
_journal_paper_doi               10.1039/D2NJ05555D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C47 H34 Cl2 F4 N2 P2 Pt2'
_chemical_formula_sum            'C47 H34 Cl2 F4 N2 P2 Pt2'
_chemical_formula_weight         1225.78
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.9010(10)
_cell_angle_beta                 90.2110(10)
_cell_angle_gamma                105.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2890(3)
_cell_length_b                   13.9047(5)
_cell_length_c                   17.0859(6)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.34
_cell_volume                     2010.17(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker Hybrid Pixel area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'Hybrid Pixel area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Hybrid Pixel area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84820
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         1.258
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.222
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1258 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.6846. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+5.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7856
_reflns_number_total             10362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05555d3.cif
_cod_data_source_block           1a
_cod_depositor_comments          'Adding full bibliography for 7062170.cif.'
_cod_database_code               7062170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.532
_shelx_estimated_absorpt_t_min   0.160
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44),
  C46(H46)
;
_shelx_res_checksum              20645
_olex2_submission_special_instructions 'No special instructions were received'