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_7133675
_publ_section_title
;
 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         '2(F6 P), 2(C26 H22 N O2), 0.7(C3 H7)'
_chemical_formula_sum            'C54.1 H46.9 F12 N2 O4 P2'
_chemical_formula_weight         1078.97
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-18
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.0534(18)
_cell_length_b                   32.0534(18)
_cell_length_c                   19.7407(19)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.51
_cell_volume                     20282(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1796
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53681
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         1.756
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.4512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             8888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1089P)^2^+64.0830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4754
_reflns_number_total             9001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03079f3.cif
_cod_data_source_block           f2_a
_cod_depositor_comments
'Adding full bibliography for 7133671--7133675.cif.'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C54.10 H46.90 F12 N2 O4 P2'
_cod_database_code               7133675
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C54 = C54-C53
 1.52 with sigma of 0.02
 C55-C55_$1
 1.52 with sigma of 0.02
 C55-C53
 2.53 with sigma of 0.04
 C55-C54 \\sim C54-C53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C55 \\sim C54 \\sim C53: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C55, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C55(0.7) H55A(0.7) H55B(0.7) C54(0.7) H54A(0.7) H54B(0.7) C53(0.7)
 H53A(0.7) H53B(0.7) H53C(0.7)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C30(H30), C7(H7), C46(H46), C47(H47), C21(H21), C33(H33),
 C49(H49), C32(H32), C42(H42), C45(H45), C44(H44), C15(H15), C25(H25), C43(H43),
  C51(H51), C22(H22), C52(H52), C19(H19), C24(H24), C50(H50), C18(H18),
 C23(H23), C16(H16), C17(H17)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C53(H53A,H53B,H53C)
;
_shelx_res_checksum              9349
_shelx_hkl_checksum              3221
_olex2_submission_special_instructions 'No special instructions were received'