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_7061406
_publ_section_title
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 Achieving AIE from ACQ in positional isomeric triarylmethanes
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_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            'C27 H26 O6'
_chemical_formula_weight         446.504
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-01-05
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                70.736(7)
_cell_angle_beta                 79.283(7)
_cell_angle_gamma                81.374(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5900(16)
_cell_length_b                   11.089(2)
_cell_length_c                   11.645(2)
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    297.49
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      3.07
_cell_volume                     1143.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.49
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9860
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON 100 CMOS detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23653
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9860
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.8523.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             472.272
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3164
_refine_diff_density_min         -0.4770
_refine_diff_density_rms         0.1044
_refine_ls_d_res_high            0.8280
_refine_ls_d_res_low             7.3084
_refine_ls_goodness_of_fit_ref   1.0152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0152
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2642
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2561
_reflns_number_total             4165
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00148a2.cif
_cod_data_source_block           DMPBN
_cod_depositor_comments
'Adding full bibliography for 7061405--7061406.cif.'
_cod_original_cell_volume        1143.4(4)
_cod_database_code               7061406
_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.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1a), C9(H9), C24(H24), C8(H8), C22(H22), C16(H16), C14(H14), C3(H3),
 C6(H6), C4(H4a), C5(H5)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C27(H27a,H27b,H27c), C18(H18a,H18b,H18c), C26(H26a,H26b,
 H26c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'