Mechanochromism triggered fluorescent color switching among polymorphs of a natural fluorescence pigment.
Li, Meiqi; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng; Chemical communications (Cambridge, England) 52 (2016) 11288–11291; doi:10.1039/c6cc04958c

data_7124841
_publ_section_title
;
 Mechanochromism triggered fluorescent color switching among polymorphs of
 a natural fluorescence pigment.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11288
_journal_page_last               11291
_journal_paper_doi               10.1039/c6cc04958c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C15 H10 O5'
_chemical_formula_sum            'C15 H10 O5'
_chemical_formula_weight         270.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-08-15
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-08-18 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.706(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6343(6)
_cell_length_b                   3.6437(2)
_cell_length_c                   31.2026(14)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.962
_cell_measurement_theta_min      2.421
_cell_volume                     1429.31(12)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.449
_diffrn_reflns_theta_max         24.449
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0942 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.7811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1354
_reflns_number_total             2367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04958c2.cif
_cod_data_source_block           mo_2015467_0m_sq_s
_cod_database_code               7124841
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{O4, C16}
{C15, O15}
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) = Uanis(C16)
Uanis(C15) = Uanis(O15)
4. Others
 Fixed Sof: O4(0.5) H4(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) O15(0.5) H15(0.5)
5.a Riding coordinates:
 O4(H4), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), O15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C5(H5A), C4(H4A)
5.c Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O5(H5)
;
_shelx_fab_checksum              32488
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'