Innovative use of liquid crystalline acids as color developers in leuco dye-based temperature sensors.
Pawłów, J; Wilk-Kozubek, M; Czajkowski, M.; Zdończyk, M; Cybińska, J; RSC advances 14 (2024) 18663–18670; doi:10.1039/d4ra01867b

data_7248849
_publ_section_title
;
 Innovative use of liquid crystalline acids as color developers in leuco
 dye-based temperature sensors.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              18663
_journal_page_last               18670
_journal_paper_doi               10.1039/d4ra01867b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C28 H23 N O3'
_chemical_formula_sum            'C28 H23 N O3'
_chemical_formula_weight         421.47
_chemical_name_common            6'-(Diethylamino)-1',2'-benzofluoran
_chemical_name_systematic
9-(diethylamino)spiro[12H-benzo[a]xanthene-12,1'(3'H)-isobenzofuran]-3'-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-02-07 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.93610(9)
_cell_length_b                   16.71476(12)
_cell_length_c                   20.98996(14)
_cell_measurement_reflns_used    35350
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5350
_cell_measurement_theta_min      2.0840
_cell_volume                     4187.69(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0057
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.784
_diffrn_reflns_theta_min         4.213
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cude, uncut'
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.9182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4286
_reflns_number_total             4330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01867b2.cif
_cod_data_source_block           JP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7248849
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              6203