Polymorphism and phase transformation tuned luminescence and mechanistic insights in nonconventional luminophores
Li, Anze; Zhao, Zihao; Yang, Guangxin; Zhang, Qiang; Chen, Xiang; Yuan, Wang Zhang; Chemical Science 16 (2025) 11530–11538; doi:10.1039/D5SC02250A

data_1574684
_publ_section_title
;
 Polymorphism and phase transformation tuned luminescence and mechanistic
 insights in nonconventional luminophores
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              11530
_journal_page_last               11538
_journal_paper_doi               10.1039/D5SC02250A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C14 H34 N2, 2(Br)'
_chemical_formula_sum            'C14 H34 Br2 N2'
_chemical_formula_weight         390.25
_chemical_name_systematic        8-Br-b
_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
;
2025-02-12 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.86520(10)
_cell_length_b                   12.0120(2)
_cell_length_c                   13.5766(2)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.5400
_cell_measurement_theta_min      3.6600
_cell_volume                     944.74(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.788
_diffrn_reflns_theta_min         4.943
_exptl_absorpt_coefficient_mu    5.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.4987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1852
_reflns_number_total             1961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02250a2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574679--1574685.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574684
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.482
_shelx_res_checksum              1313