Photoresponsive triazole-based donor–acceptor molecules: color change and heat/air-stable diradicals
Zhang, Ning-Ning; Sa, Rong-Jian; Sun, Shan-Shan; Li, Ming-De; Wang, Ming-Sheng; Guo, Guo-Cong; Journal of Materials Chemistry C 7 (2019) 3100–; doi:10.1039/C8TC06231E

data_7237603
_publ_section_title
;
 Photoresponsive triazole-based donor--acceptor molecules: color change
 and heat/air-stable diradicals
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3100
_journal_paper_doi               10.1039/C8TC06231E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C15 H10 N4'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-05 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.367(4)
_cell_angle_beta                 96.548(4)
_cell_angle_gamma                90.231(4)
_cell_formula_units_Z            2
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_cell_length_c                   15.0345(9)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    294.8(5)
_cell_measurement_theta_max      74.4550
_cell_measurement_theta_min      6.0500
_cell_volume                     609.13(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      294.8(5)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7486
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         6.046
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       flake
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0704P)^2^+0.1024P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1930
_reflns_number_total             2145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06231e2.cif
_cod_data_source_block           2
_cod_database_code               7237603
_shelxl_version_number           2013-2
_shelx_res_checksum              96391