Phosphorescence Control Mediated by Molecular Rotation and Aurophilic Interactions in Amphidynamic Crystals of 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.
Jin, Mingoo; Chung, Tim S.; Seki, Tomohiro; Ito, Hajime; Garcia-Garibay, Miguel A; Journal of the American Chemical Society 139 (2017) 18115–18121; doi:10.1021/jacs.7b11316

data_4131812
_publ_section_title
;
 Phosphorescence Control Mediated by Molecular Rotation and Aurophilic
 Interactions in Amphidynamic Crystals of
 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18115
_journal_page_last               18121
_journal_paper_doi               10.1021/jacs.7b11316
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C46 H28 Au2 F6 P2'
_chemical_formula_sum            'C46 H28 Au2 F6 P2'
_chemical_formula_weight         1150.60
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.105(4)
_cell_angle_beta                 67.658(4)
_cell_angle_gamma                65.451(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9857(16)
_cell_length_b                   14.187(2)
_cell_length_c                   14.267(2)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    233
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.13
_cell_volume                     1983.3(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      233
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.556
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092.00
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.96
_refine_diff_density_min         -3.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.3413
_reflns_number_gt                3900
_reflns_number_total             9004
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b11316_si_002.cif
_cod_data_source_block           1-233K
_cod_database_code               4131812