Multiple stimulus modulated organic crystal polymorphs with tunable luminescence behavior
Zhou, Qian; Feng, Mingxia; Shi, Caihong; Qian, Mengqiu; Ma, Xiurong; He, Runying; Meng, Xian; Shi, Yonggang; Cao, Qiue; Zheng, Liyan; Chemical Science 16 (2025) 9988–9997; doi:10.1039/D5SC01503K

data_1574584
_publ_section_title
;
 Multiple stimulus modulated organic crystal polymorphs with tunable
 luminescence behavior
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9988
_journal_page_last               9997
_journal_paper_doi               10.1039/D5SC01503K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H37 N3, 2(Br)'
_chemical_formula_sum            'C52 H37 Br2 N3'
_chemical_formula_weight         863.66
_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_date             2024-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.4139(17)
_cell_length_b                   7.1583(3)
_cell_length_c                   33.7745(15)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.22
_cell_measurement_theta_min      2.84
_cell_volume                     9190.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40481
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        51.485
_diffrn_reflns_theta_max         51.485
_diffrn_reflns_theta_min         2.300
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1810 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7032.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0849
_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^)+(0.0100P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4515
_reflns_number_total             7592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01503k2.cif
_cod_data_source_block           0119_3-1_sq
_cod_depositor_comments
'Adding full bibliography for 1574583--1574585.cif.'
_cod_database_code               1574584
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.826
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: Br2(0.5) Br3(0.5) Br1(0.66667) Br3A(0.16667) Br2A(0.16667)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), N1(H1), C29(H29), C9(H9), C8(H8), C5(H5), C31(H31), C11(H11),
 C36(H36), C6(H6), C34(H34), C37(H37), C32(H32), C20(H20), C25(H25), C10(H10),
 C35(H35), C15(H15), C46(H46), C41(H41), C16(H16), C23(H23), C24(H24), C22(H22),
  C18(H18), C42(H42), C51(H51), C48(H48), C17(H17), C43(H43), C50(H50),
 C49(H49), C44(H44)
;
_shelx_res_checksum              81310
_shelx_fab_checksum              37400
_olex2_submission_special_instructions 'No special instructions were received'