Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X
Salthouse, Rebecca J.; Pander, Piotr; Yufit, Dmitry S.; Dias, Fernando B.; Williams, J. A. Gareth; Chemical Science  (2022) –; doi:10.1039/D2SC05023D

data_1567968
_publ_section_title
;
 Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes:
 influencing aggregation with the ancillary ligand X
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05023D
_journal_year                    2022
_chemical_formula_moiety         'C22.4 H17 Cl0.6 F6 N2.4 Pt S0.4'
_chemical_formula_sum            'C22.4 H17 Cl0.6 F6 N2.4 Pt S0.4'
_chemical_formula_weight         662.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2092(6)
_cell_length_b                   21.2092(6)
_cell_length_c                   9.3816(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.72
_cell_volume                     4220.1(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w- and \f-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            65076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.920
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_T_max  0.2671
_exptl_absorpt_correction_T_min  0.1893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.7087.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             2534
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0622
_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^)+63.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3141
_reflns_number_total             4846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05023d3.cif
_cod_data_source_block           2_21srv377
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4220.1(3)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C22.40 H17 Cl0.60 F6 N2.40 Pt S0.40'
_cod_database_code               1567968
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.302
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9966(4)
 0.0034(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C18-C21A \\sim C18-C21 \\sim C18-C19A \\sim C18-C19 \\sim C18-C20A \\sim
C18-C20
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.008
Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C20A)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.008
5. Others
 Fixed Sof: Cl1(0.6) S1(0.4) N3(0.4) C19(0.6) H19A(0.6) H19B(0.6) H19C(0.6)
 C19A(0.4) H19D(0.4) H19E(0.4) H19F(0.4) C20(0.6) H20A(0.6) H20B(0.6) H20C(0.6)
 C20A(0.4) H20D(0.4) H20E(0.4) H20F(0.4) C21(0.6) H21A(0.6) H21B(0.6) H21C(0.6)
 C21A(0.4) H21D(0.4) H21E(0.4) H21F(0.4) C23(0.4)
6.a Riding coordinates:
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20A(H20D,
 H20E,H20F), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'