Ground-state conformers enable bright single-fluorophore ratiometric thermometers with positive temperature coefficients
Chi, Weijie; Yin, Wenting; Qi, Qingkai; Qiao, Qinglong; Lin, Yuyan; Zhu, Zhuohui; Vijayan, Sindhu; Hashimoto, Michinao; Udayakumar, Gayathri; Xu, Zhaochao; Liu, Xiaogang; Materials Chemistry Frontiers 1 (2017) 2383–; doi:10.1039/C7QM00345E

data_1553692
_publ_section_title
;
 Ground-state conformers enable bright single-fluorophore ratiometric
 thermometers with positive temperature coefficients
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2383
_journal_paper_doi               10.1039/C7QM00345E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C23.5 H20 B0.5'
_chemical_formula_sum            'C23.5 H20 B0.5'
_chemical_formula_weight         307.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-18
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.537(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3419(12)
_cell_length_b                   16.4056(15)
_cell_length_c                   20.936(2)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8290
_cell_measurement_theta_min      4.0320
_cell_volume                     3492.2(6)
_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
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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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4070
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.8626
_diffrn_measurement_details
;
  1 omega  -33.00   59.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   77.0000  -90.0000 92

  2 omega  -99.00  -62.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947 -178.0000   30.0000 37

  3 omega  -22.00   62.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   37.0000   30.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0226908000
_diffrn_orient_matrix_UB_12      -0.0230715000
_diffrn_orient_matrix_UB_13      0.0243982000
_diffrn_orient_matrix_UB_21      0.0400647000
_diffrn_orient_matrix_UB_22      0.0235425000
_diffrn_orient_matrix_UB_23      0.0243339000
_diffrn_orient_matrix_UB_31      -0.0524106000
_diffrn_orient_matrix_UB_32      0.0279801000
_diffrn_orient_matrix_UB_33      -0.0003632000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9530
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67925
_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
;
;
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1308
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1067P)^2^+2.4744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2768
_reflns_number_gt                1881
_reflns_number_total             4149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qm00345e3.cif
_cod_data_source_block           lxg
_cod_original_formula_sum        'C23.50 H20 B0.50'
_cod_database_code               1553692
_chemical_oxdiff_formula         'C H B'
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32