Annulated oxazolium anion-π<sup>+</sup> AIEgens.
Rana, Samim Sohel; Manna, Surajit; Choudhury, Joyanta; Chemical communications (Cambridge, England) 60 (2024) 10942–10945; doi:10.1039/d4cc03079f

data_7133674
_publ_section_title
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 Annulated oxazolium anion-&#x3c0;<sup>+</sup> AIEgens.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10942
_journal_page_last               10945
_journal_paper_doi               10.1039/d4cc03079f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'F6 P, C36 H23 F3 N O, 0.5[CH2Cl2]'
_chemical_formula_sum            'C36.5 H24 Cl F9 N O P'
_chemical_formula_weight         729.99
_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
_audit_creation_date             2024-08-24
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.068(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5509(16)
_cell_length_b                   15.3261(17)
_cell_length_c                   15.5887(17)
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.69
_cell_volume                     3285.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1563 before and 0.1164 after correction.
The Ratio of minimum to maximum transmission is 0.5658.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+1.5123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5198
_reflns_number_total             9571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03079f3.cif
_cod_data_source_block           final1_a
_cod_depositor_comments
'Adding full bibliography for 7133671--7133675.cif.'
_cod_original_formula_sum        'C36.50 H24 Cl F9 N O P'
_cod_database_code               7133674
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C20(H20), C22(H22), C6(H6), C29(H29), C18(H18), C21(H21),
 C14(H14), C25(H25), C27(H27), C28(H28), C36(H36), C26(H26), C24(H24), C23(H23),
  C16(H16), C17(H17), C32(H32), C35(H35), C15(H15), C33(H33), C34(H34)
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_smtbx_masks_special_details
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 372\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per formula unit 
which account for 84 electrons 
per unit cell.
;
_shelx_res_checksum              89418
_shelx_hkl_checksum              66612
_shelx_fab_checksum              93559
_olex2_submission_special_instructions 'No special instructions were received'