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_1574685
_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(I) [+ solvent]'
_chemical_formula_sum            'C16 H38 I2 N2'
_chemical_formula_weight         512.28
_chemical_name_systematic        10-I-H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 128.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6422(8)
_cell_length_b                   13.4664(5)
_cell_length_c                   13.1607(10)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      2.17
_cell_volume                     2586.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.614
_diffrn_reflns_theta_min         2.058
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.5274
_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    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0511P)^2^+1.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4482
_reflns_number_total             7271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02250a2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574679--1574685.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              99760
_shelx_fab_checksum              54882