Mechano-Responsive Luminescence via Crystal-to-Crystal Phase Transitions between Chiral and Non-Chiral Space Groups.
Jin, Mingoo; Seki, Tomohiro; Ito, Hajime; Journal of the American Chemical Society 139 (2017) 7452–7455; doi:10.1021/jacs.7b04073

data_4131312
_publ_section_title
;
 Mechano-Responsive Luminescence via Crystal-to-Crystal Phase Transitions
 between Chiral and Non-Chiral Space Groups.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7452
_journal_page_last               7455
_journal_paper_doi               10.1021/jacs.7b04073
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C19 H14 Au N'
_chemical_formula_sum            'C19 H14 Au N'
_chemical_formula_weight         453.29
_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                105.287(3)
_cell_angle_beta                 98.379(2)
_cell_angle_gamma                110.223(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9203(7)
_cell_length_b                   13.1108(7)
_cell_length_c                   13.2410(11)
_cell_measurement_reflns_used    8953
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.13
_cell_volume                     1504.51(19)
_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    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.136
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.804
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.115
_refine_diff_density_max         3.32
_refine_diff_density_min         -4.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0866P)^2^+47.4231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                3837
_reflns_number_total             6830
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b04073_si_002.cif
_cod_data_source_block           1ac_by_pricking
_cod_original_cell_volume        1504.50(19)
_cod_database_code               4131312