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

data_7105079
_publ_section_title
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 Conjugated ligand-based tribochromic luminescence
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_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 Au2 Cl2 P2 S3, C1 H2 Cl2'
_chemical_formula_sum            'C37 H28 Au2 Cl4 P2 S3'
_chemical_formula_weight         1166.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.3710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6976(2)
_cell_length_b                   28.8439(6)
_cell_length_c                   27.6767(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.23
_cell_volume                     7677.7(3)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    ORTEP/PovRay
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55083
_diffrn_reflns_theta_full        29.636
_diffrn_reflns_theta_max         31.528
_diffrn_reflns_theta_min         1.484
_exptl_absorpt_coefficient_mu    8.187
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432.000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.015
_refine_diff_density_max         8.51
_refine_diff_density_min         -3.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.028895
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
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Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.483 0.229 0.262
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0622
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                14966
_reflns_number_total             24495
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      3172.75
_oxford_refine_ls_r_factor_ref   0.0615
_oxford_refine_ls_scale          0.02568(3)
_oxford_reflns_number_all        24495
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            b915089g.txt
_cod_data_source_block           '[(ph2)P]2T3(AuCl)2.DCM'
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7105079