Nonconventional luminophores with unprecedented efficiencies and color-tunable afterglows
Wang, Yunzhong; Tang, Saixing; Wen, Yating; Zheng, Shuyuan; Yang, Bing; Yuan, Wang Zhang; Materials Horizons 7 (2020) 2105–2112; doi:10.1039/D0MH00688B

data_1558089
_publ_section_title
;
 Nonconventional luminophores with unprecedented efficiencies and
 color-tunable afterglows
;
_journal_issue                   8
_journal_name_full               'Materials Horizons'
_journal_page_first              2105
_journal_page_last               2112
_journal_paper_doi               10.1039/D0MH00688B
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C8 H10 N4 O4'
_chemical_formula_sum            'C8 H10 N4 O4'
_chemical_formula_weight         226.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.292(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8982(5)
_cell_length_b                   12.4995(11)
_cell_length_c                   14.3372(10)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.38
_cell_volume                     963.42(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6844
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.538
_diffrn_reflns_theta_max         66.538
_diffrn_reflns_theta_min         4.896
_exptl_absorpt_coefficient_mu    1.094
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5606
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.115(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.107
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1356
_reflns_number_total             1644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00688b3.cif
_cod_data_source_block           aa_a_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1558087--1558090.cif.

 Adding full bibliography for 1558087--1558090.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558089
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              66415