Conjugated ligand-based tribochromic luminescence
Angela M. Kuchison; Michael O. Wolf; Brian O. Patrick; Chem. Commun.  (2009) 7387–7389; doi:10.1039/b915089g

data_7105080
_publ_section_title
;
 Conjugated ligand-based tribochromic luminescence
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7387
_journal_page_last               7389
_journal_paper_doi               10.1039/b915089g
_journal_year                    2009
_chemical_formula_moiety         'C36 H26 P2 S3'
_chemical_formula_sum            'C36 H26 P2 S3'
_chemical_formula_weight         616.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.673(4)
_cell_angle_beta                 72.855(4)
_cell_angle_gamma                80.512(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3829(7)
_cell_length_b                   11.5838(9)
_cell_length_c                   14.4954(12)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.30
_cell_volume                     1483.4(2)
_computing_cell_refinement       ' Bruker X8 APEX II'
_computing_data_collection       ' Bruker X8 APEX II'
_computing_data_reduction        ' Bruker X8 APEX II'
_computing_molecular_graphics    ORTEP/PovRay
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24601
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                4542
_reflns_number_total             7094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915089g.txt
_cod_data_source_block           '[(ph2)P]2T3'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105080