A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one.
Asiri, Abdullah M.; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Kendrick, John; Leusen, Frank Jj; Montis, Riccardo; Chemistry Central journal 8 (2014) 70–; doi:10.1186/s13065-014-0070-3

data_1518515
_publ_section_title
;
 A mechanophysical phase transition provides a dramatic example of colour
 polymorphism: the tribochromism of a substituted
 tri(methylene)tetrahydrofuran-2-one.
;
_journal_issue                   1
_journal_name_full               'Chemistry Central journal'
_journal_page_first              70
_journal_paper_doi               10.1186/s13065-014-0070-3
_journal_volume                  8
_journal_year                    2014
_chemical_formula_sum            'C27 H20 N2 O2'
_chemical_formula_weight         404.45
_chemical_name_common            TriboIIIa
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.38(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.07(3)
_cell_length_b                   23.91(5)
_cell_length_c                   9.50(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2144(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.724
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'FAST TV Area Detector Diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_sigmaI/netI    0.7944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        24.65
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.727
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                635
_reflns_number_total             2628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1283497142137493_add4.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/BMC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2144(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1518515