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_1574679
_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         'C16 H38 N2, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C8 H21 Br N O'
_chemical_formula_weight         227.17
_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_block_doi                 10.5517/ccdc.csd.cc2j2b32
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.060(4)
_cell_length_b                   10.028(5)
_cell_length_c                   13.559(6)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.57
_cell_measurement_theta_min      5.18
_cell_volume                     1161.1(9)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17035
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.568
_diffrn_reflns_theta_min         5.179
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0446P)^2^+0.0987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1761
_reflns_number_total             2111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02250a2.cif
_cod_data_source_block           t_a
_cod_depositor_comments
'Adding full bibliography for 1574679--1574685.cif.'
_cod_original_cell_volume        1161.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574679
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.615
_shelx_res_checksum              57186