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_7064053
_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         'C87 H68 Au2 O2 P2, C H2 Cl2'
_chemical_formula_sum            'C88 H70 Au2 Cl2 O2 P2'
_chemical_formula_weight         1686.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9766(5)
_cell_length_b                   26.9872(9)
_cell_length_c                   17.1339(6)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.39
_cell_volume                     6921.9(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0938
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74848
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.396
_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    4.703
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1918 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.6085.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       needle
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         11289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9225
_reflns_number_total             11289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03389f2.cif
_cod_data_source_block           spanphos_b_0m
_cod_depositor_comments
'Adding full bibliography for 7064053--7064054.cif.'
_cod_database_code               7064053
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.705
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C76(H76A,H76B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C32(H32), C52(H52), C31(H31), C30(H30), C35(H35), C8(H8),
 C28(H28), C54(H54), C16(H16), C39(H39), C84(H84), C78(H78), C63(H63), C65(H65),
  C81(H81), C4(H4), C29(H29), C12(H12), C88(H88), C82(H82), C19(H19), C66(H66),
 C85(H85), C13(H13), C23(H23), C24(H24), C80(H80), C5(H5), C60(H60), C86(H86),
 C11(H11), C67(H67), C22(H22), C18(H18), C87(H87), C75(H75), C79(H79), C68(H68),
  C59(H59), C17(H17), C72(H72), C10(H10), C74(H74), C73(H73)
2.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C47(H47A,H47B,H47C), C33(H33A,H33B,H33C), C48(H48A,H48B,
 H48C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              25401
_olex2_submission_special_instructions 'No special instructions were received'