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_7133673
_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         'C21 H25 Cl N O Rh'
_chemical_formula_sum            'C21 H25 Cl N O Rh'
_chemical_formula_weight         445.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.286(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8209(14)
_cell_length_b                   15.115(2)
_cell_length_c                   14.830(2)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      3.06
_cell_volume                     1974.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0979
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         3.064
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1632 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.7979.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0272P)^2^+12.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4813
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03079f3.cif
_cod_data_source_block           f_a
_cod_depositor_comments
'Adding full bibliography for 7133671--7133675.cif.'
_cod_original_cell_volume        1974.1(5)
_cod_database_code               7133673
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rh01-Cl02 \\sim Rh1-Cl1
 with sigma of 0.02
 Rh01-C13 \\sim Rh1-C13
 with sigma of 0.02
 Rh01-C15 \\sim Rh1-C15
 with sigma of 0.02
 Rh01-C16 \\sim Rh1-C16
 with sigma of 0.02
 Rh01-C14 \\sim Rh1-C14
 with sigma of 0.02
 Rh01-C1 \\sim Rh1-C1
 with sigma of 0.02
 Rh01-C12 \\sim Rh1-C12
 with sigma of 0.02
 Rh01-C9 \\sim Rh1-C9
 with sigma of 0.02
 Cl02-C13 \\sim Cl1-C13
 with sigma of 0.04
 Cl02-C15 \\sim Cl1-C15
 with sigma of 0.04
 Cl02-C16 \\sim Cl1-C16
 with sigma of 0.04
 Cl02-C14 \\sim Cl1-C14
 with sigma of 0.04
 Cl02-C1 \\sim Cl1-C1
 with sigma of 0.04
 Cl02-C12 \\sim Cl1-C12
 with sigma of 0.04
 Cl02-C9 \\sim Cl1-C9
 with sigma of 0.04
3. Others
 Sof(Rh1)=Sof(Cl1)=1-FVAR(1)
 Sof(Rh01)=Sof(Cl02)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7), C6(H6)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              91364
_shelx_hkl_checksum              10930
_olex2_submission_special_instructions 'No special instructions were received'