Utilization of a Nonemissive Triphosphine Ligand to Construct a Luminescent Gold(I)-Box That Undergoes Mechanochromic Collapse into a Helical Complex.
Walters, Daniel T.; Aghakhanpour, Reza Babadi; Powers, Xian B.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Journal of the American Chemical Society 140 (2018) 7533–7542; doi:10.1021/jacs.8b01666

data_4132120
_publ_section_title
;
 Utilization of a Nonemissive Triphosphine Ligand to Construct a
 Luminescent Gold(I)-Box That Undergoes Mechanochromic Collapse into a
 Helical Complex.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7533
_journal_page_last               7542
_journal_paper_doi               10.1021/jacs.8b01666
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C99 H100 Au3 F9 O10 P6 S3'
_chemical_formula_weight         2493.68
_chemical_name_common            '[Au3(triphos)2](Otf)3 4toluene, H2O'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                101.193(2)
_cell_angle_beta                 98.197(2)
_cell_angle_gamma                96.808(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9411(7)
_cell_length_b                   16.4211(8)
_cell_length_c                   21.984(2)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.50
_cell_volume                     4830.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.457
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.784
_exptl_absorpt_correction_T_max  0.4339
_exptl_absorpt_correction_T_min  0.3136
_exptl_absorpt_correction_type   'multi-scan (sadabs)'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       needle
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.759
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         31540
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+10.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28635
_reflns_number_total             31540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b01666_si_003.cif
_cod_data_source_block           dw19
_cod_database_code               4132120
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.173
_shelx_estimated_absorpt_t_max   0.419
_shelx_res_checksum              22671
_shelx_hkl_checksum              50137