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_1574682
_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-MeOH
_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                 135.346(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.646(3)
_cell_length_b                   13.3913(14)
_cell_length_c                   14.6422(18)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.80
_cell_volume                     2569.6(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_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  0.0864
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35543
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0273P)^2^+6.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2895
_reflns_number_total             3187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02250a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1574679--1574685.cif.'
_cod_original_cell_volume        2569.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574682
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.696
_shelx_res_checksum              24335
_shelx_fab_checksum              87080