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_4132121
_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_absolute_configuration ad
_chemical_formula_moiety         'C136 H132 Au6 Cl P12, 5(F6 P), 3(C O)'
_chemical_formula_sum            'C139 H132 Au6 Cl F30 O3 P17'
_chemical_formula_weight         4164.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.1580(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.058(2)
_cell_length_b                   13.8613(13)
_cell_length_c                   42.523(4)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.49
_cell_volume                     14767(2)
_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    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            118333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         1.626
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.229
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       block
_exptl_crystal_F_000             8024
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.196
_refine_diff_density_max         5.889
_refine_diff_density_min         -10.793
_refine_diff_density_rms         0.401
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.294(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         46672
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0798
_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^)+(0.0520P)^2^+1502.3253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                43062
_reflns_number_total             46672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b01666_si_004.cif
_cod_data_source_block           dw24
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4132121
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.375
_shelx_res_checksum              20855
_shelx_hkl_checksum              55329