Structural and photophysical features of triphenylene–gold(i) phosphane complexes
Atencio, Anyie P.; Sevillano, Alba; Lázaro, Ariadna; Freixa, Zoraida; Aguilà, David; Angurell, Inmaculada; Rodríguez, Laura; New Journal of Chemistry 49 (2025) 18716–18724; doi:10.1039/D5NJ03389F

data_7064054
_publ_section_title
;
 Structural and photophysical features of triphenylene--gold(i) phosphane
 complexes
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18716
_journal_page_last               18724
_journal_paper_doi               10.1039/D5NJ03389F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 Au P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C38.5 H27 Au Cl P'
_chemical_formula_weight         752.99
_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             2025-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.545(3)
_cell_angle_beta                 96.139(2)
_cell_angle_gamma                91.231(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6281(7)
_cell_length_b                   17.4341(16)
_cell_length_c                   18.5119(19)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.37
_cell_volume                     2957.2(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36089
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.756
_diffrn_reflns_theta_min         1.186
_diffrn_source                   'XALOC Beamline ALBA Cells'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.507
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1650 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8502.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03389f2.cif
_cod_data_source_block           aupph3_0m
_cod_depositor_comments
'Adding full bibliography for 7064053--7064054.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H27 Au Cl P'
_cod_database_code               7064054
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.609
_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:
 C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C4(H4), C7(H7), C45(H45), C48(H48), C19(H19), C55(H55), C42(H42),
 C57(H57), C51(H51), C11(H11), C50(H50), C76(H76), C16(H16), C28(H28), C12(H12),
  C8(H8), C73(H73), C17(H17), C75(H75), C54(H54), C29(H29), C56(H56), C34(H34),
 C31(H31), C22(H22), C18(H18), C62(H62), C60(H60), C26(H26), C74(H74), C10(H10),
  C13(H13), C38(H38), C72(H72), C32(H32), C46(H46), C66(H66), C36(H36),
 C35(H35), C30(H30), C23(H23), C64(H64), C67(H67), C24(H24), C37(H37), C63(H63),
  C25(H25), C68(H68), C69(H69), C61(H61), C70(H70)
;
_shelx_res_checksum              26096
_olex2_submission_special_instructions 'No special instructions were received'