Achieving AIE from ACQ in positional isomeric triarylmethanes
Singh, Soumya; Verma, Abhineet; Saha, Satyen; New Journal of Chemistry 46 (2022) 7212–7222; doi:10.1039/D2NJ00148A

data_7061405
_publ_section_title
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 Achieving AIE from ACQ in positional isomeric triarylmethanes
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7212
_journal_page_last               7222
_journal_paper_doi               10.1039/D2NJ00148A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C27 H26 O6,'
_chemical_formula_sum            'C26.955 H25.866 O6'
_chemical_formula_weight         445.83
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5373(3)
_cell_length_b                   18.8689(7)
_cell_length_c                   16.7618(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      69.90
_cell_measurement_theta_min      3.53
_cell_volume                     2381.57(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9894
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_measurement_device_type  'Bruker APEX-III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29298
_diffrn_reflns_theta_full        70.4171
_diffrn_reflns_theta_max         70.42
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1376 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.6450.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2433
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             945.6163
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.2928
_refine_diff_density_min         -0.2454
_refine_diff_density_rms         0.0666
_refine_ls_d_res_high            0.8182
_refine_ls_d_res_low             12.5246
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0279
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+0.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3091
_reflns_number_total             4499
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00148a2.cif
_cod_data_source_block           SSNAP
_cod_depositor_comments
'Adding full bibliography for 7061405--7061406.cif.'
_cod_database_code               7061405
_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, All O(H) groups
2. Others
 Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H25c)=1-FVAR(1)
 Sof(C6)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C20(H20), C22(H22), C9(H9), C8(H8), C7(H7), C2(H2),
 C3(H3), C4(H4a), C5(H5)
3.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C27(H27a,H27b,H27c), C26(H26a,H26b,H26c), C25(H25a,H25b,
 H25c)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'