Development of gold(i) phosphorescent tweezers for sensing applications
de Aquino, Araceli; Caparrós, Francisco J.; Aullón, Gabriel; Truong, Khai-Nghi; Rissanen, Kari; Lima, João Carlos; Rodríguez, Laura; Dalton Transactions  (2022) –; doi:10.1039/D2DT02515A

data_7711462
_publ_section_title
;
 Development of gold(i) phosphorescent tweezers for sensing applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02515A
_journal_year                    2022
_chemical_formula_moiety         'C58 H46 Au2 P2, C3 H6 O'
_chemical_formula_sum            'C61 H52 Au2 O P2'
_chemical_formula_weight         1256.90
_chemical_name_systematic        C7
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.2270(10)
_cell_angle_beta                 95.3860(10)
_cell_angle_gamma                117.227(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4012(2)
_cell_length_b                   12.0453(3)
_cell_length_c                   22.9156(7)
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      0.407
_cell_volume                     2723.76(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    5.477
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10958
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0041P)^2^+2.2430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7711
_reflns_number_total             10958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02515a2.cif
_cod_data_source_block           2
_cod_database_code               7711462
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.309
_shelx_estimated_absorpt_t_max   0.353
_shelx_res_checksum              15520
_shelx_hkl_checksum              2803
_shelx_fab_checksum              11910