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_1558087
_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_absolute_configuration ad
_chemical_formula_moiety         'C5 H8 N2 O2'
_chemical_formula_sum            'C5 H8 N2 O2'
_chemical_formula_weight         128.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1989(6)
_cell_length_b                   7.2267(7)
_cell_length_c                   13.0042(13)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.07
_cell_measurement_theta_min      3.40
_cell_volume                     676.53(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.966
_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  0.0224
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3499
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        63.676
_diffrn_reflns_theta_max         63.676
_diffrn_reflns_theta_min         11.075
_exptl_absorpt_coefficient_mu    0.833
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7530
_exptl_transmission_factor_min   0.6838
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                1056
_reflns_number_total             1074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00688b3.cif
_cod_data_source_block           ta_a
_cod_depositor_comments
;Adding full bibliography for 1558087--1558090.cif.

 Adding full bibliography for 1558087--1558090.cif.
;
_cod_database_code               1558087
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              47998