The trade-off anionic modulation in metal-organic glasses showing color-tunable persistent luminescence.
Chen, Tianhong; Ma, Yu-Juan; Xiao, Guowei; Fang, Xiaoyu; Liu, Yumin; Li, Kangjing; Yan, Dongpeng; Materials horizons 11 (2024) 4951–4960; doi:10.1039/d4mh00771a

data_1572134
_publ_section_title
;
 The trade-off anionic modulation in metal-organic glasses showing
 color-tunable persistent luminescence.
;
_journal_issue                   20
_journal_name_full               'Materials horizons'
_journal_page_first              4951
_journal_page_last               4960
_journal_paper_doi               10.1039/d4mh00771a
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'C16 H14 Br2 N4 Zn'
_chemical_formula_weight         487.50
_chemical_name_systematic        MeBIMZnBr
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6057(2)
_cell_length_b                   9.93930(10)
_cell_length_c                   14.6509(2)
_cell_measurement_reflns_used    17683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1160
_cell_measurement_theta_min      3.9760
_cell_volume                     1723.78(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.425
_diffrn_reflns_theta_min         4.003
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00044(5)
_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   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0271P)^2^+2.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3464
_reflns_number_total             3560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00771a2.cif
_cod_data_source_block           20210510f
_cod_depositor_comments
'Adding full bibliography for 1572132--1572134.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572134
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50394
_shelx_hkl_checksum              51866