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_4132118
_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_moiety         'C136 H132 Au6 P12, 5(F6 P), 2(C7 H8), Cl'
_chemical_formula_sum            'C150 H148 Au6 Cl F30 P17'
_chemical_formula_weight         4264.41
_chemical_name_common            '[Au6Cl(box)](PF6)5.toluene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.302(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7952(19)
_cell_length_b                   33.133(4)
_cell_length_c                   19.067(2)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.37
_cell_volume                     9296.8(19)
_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      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon 100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.211
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'beamline 11.3.1 ALS'
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         6.906
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         13890
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0827P)^2^+173.1627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11696
_reflns_number_total             13890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b01666_si_006.cif
_cod_data_source_block           kbg310
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4132118
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              19764
_shelx_hkl_checksum              65886