Reversible thermo-stimulus solid-state fluorescence-colour/on-off switching and uses as sensitive fluorescent thermometers in different temperature ranges
Qiuhua Zhu; Weijie Yang; Sichao Zheng; Herman H. Y. Sung; Ian D. Williams; Shuwen Liu; Ben Zhong Tang; Journal of Materials Chemistry C 4 (2016) 7383–7386; doi:10.1039/C6TC01887D

data_7234903
_publ_section_title
;
 Reversible thermo-stimulus solid-state fluorescence-colour/on-off
 switching and uses as sensitive fluorescent thermometers in different
 temperature ranges
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7383
_journal_page_last               7386
_journal_paper_doi               10.1039/C6TC01887D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C28 H28 N2 O4'
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.829(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6401(3)
_cell_length_b                   26.2037(8)
_cell_length_c                   9.8735(4)
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    97.2(6)
_cell_measurement_theta_max      71.4480
_cell_measurement_theta_min      5.0350
_cell_volume                     2346.23(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      97.2(6)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.6433
_diffrn_measurement_details
;
  1 omega   38.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   60.0000 52

  2 omega   32.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 40

  3 omega -121.00  -35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -57.0000  120.0000 86

  4 omega   75.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 47

  5 omega   75.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 42

  6 omega -110.00  -31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -30.0000 79

  7 omega   38.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 30

  8 omega   56.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 30

  9 omega   38.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  150.0000 37

 10 omega   42.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 26

 11 omega   38.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -180.0000 33

 12 omega   38.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 33

 13 omega   41.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000    0.0000 26

 14 omega   48.00   89.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 41

 15 omega   41.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -12.0000  -90.0000 114

 16 omega  -21.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   30.0000 90
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0672378000
_diffrn_orient_matrix_UB_12      -0.0527350000
_diffrn_orient_matrix_UB_13      0.0083632000
_diffrn_orient_matrix_UB_21      -0.1258632000
_diffrn_orient_matrix_UB_22      0.0109172000
_diffrn_orient_matrix_UB_23      -0.1424008000
_diffrn_orient_matrix_UB_31      0.0922112000
_diffrn_orient_matrix_UB_32      -0.0235882000
_diffrn_orient_matrix_UB_33      -0.0846058000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7699
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         5.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.4507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3655
_reflns_number_total             4110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-7383.cif
_cod_data_source_block           zhu2_97k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2346.23(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7234903