Reprecipitation-driven access to solvates and solvent-free crystals: achieving two-solvent-mediated vapochromic luminescence
Ogawa, Kota; Sumida, Ayaka; Kubota, Rikuto; Tachikawa, Takashi; Ito, Suguru; CrystEngComm 27 (2025) 7484–7490; doi:10.1039/D5CE00946D

data_7251100
_publ_section_title
;
 Reprecipitation-driven access to solvates and solvent-free crystals:
 achieving two-solvent-mediated vapochromic luminescence
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7484
_journal_page_last               7490
_journal_paper_doi               10.1039/D5CE00946D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C32 H19 Cl3 N4 S2'
_chemical_formula_sum            'C32 H19 Cl3 N4 S2'
_chemical_formula_weight         630.01
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.6145(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.29396(7)
_cell_length_b                   23.41077(18)
_cell_length_c                   11.59685(8)
_cell_measurement_reflns_used    11352
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.87
_cell_measurement_theta_min      4.68
_cell_volume                     2793.61(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         4.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.616
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/chloroform'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0438P)^2^+2.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4786
_reflns_number_total             5100
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5ce00946d8.cif
_cod_data_source_block           CHCl3_Hex_0529
_cod_depositor_comments
'Adding full bibliography for 7251100--7251101.cif.'
_cod_database_code               7251100
_shelx_res_checksum              50010