A switchable red-emitting fluorophore involving a 7.6.6 defect
Dutta, Arnab; Dzieszkowski, Krzysztof; Kijewska, Monika; Siczek, Miłosz; Orzeł, Łukasz; Pawlicki, Miłosz; Chemical Communications 61 (2025) 9424–9427; doi:10.1039/D5CC01126D

data_7134557
_publ_section_title
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 A switchable red-emitting fluorophore involving a 7.6.6 defect
;
_journal_issue                   52
_journal_name_full               'Chemical Communications'
_journal_page_first              9424
_journal_page_last               9427
_journal_paper_doi               10.1039/D5CC01126D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C31 H29 N O2'
_chemical_formula_sum            'C31 H29 N O2'
_chemical_formula_weight         447.55
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.148(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5218(15)
_cell_length_b                   10.6991(7)
_cell_length_c                   10.4618(8)
_cell_measurement_reflns_used    8298
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.72
_cell_volume                     2297.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_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            44386
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7264
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1832 before and 0.1066 after correction.
The Ratio of minimum to maximum transmission is 0.8512.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.1923
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+19.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3271
_refine_ls_wR_factor_ref         0.3512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2913
_reflns_number_total             4279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01126d5.cif
_cod_data_source_block           mjp_kd_ad0033
_cod_depositor_comments
'Adding full bibliography for 7134557--7134558.cif.'
_cod_database_code               7134557
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.988
_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
 C81-C83 \\sim C81-C83A
 with sigma of 0.02
 C81-C84 \\sim C81-C84A
 with sigma of 0.02
 C81-C82 \\sim C81-C82A
 with sigma of 0.02
 C82-C83 \\sim C83-C84 \\sim C84-C82
 with sigma of 0.04
 C82A-C83A \\sim C83A-C84A \\sim C84A-C82A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C82) = Uanis(C83)
Uanis(C82) = Uanis(C82A)
Uanis(C83) = Uanis(C83A)
Uanis(C82) = Uanis(C81)
4. Rigid body (RIGU) restrains
 C81, C82, C83, C84, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C82A)=Sof(H82d)=Sof(H82e)=Sof(H82f)=Sof(C84A)=Sof(H84d)=Sof(H84e)=
 Sof(H84f)=Sof(C83A)=Sof(H83d)=Sof(H83e)=Sof(H83f)=1-FVAR(1)
 Sof(C83)=Sof(H83a)=Sof(H83b)=Sof(H83c)=Sof(C84)=Sof(H84a)=Sof(H84b)=Sof(H84c)=
 Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C19(H19), C015(H015), C9(H9), C20(H20), C22(H22), C1(H1),
 C7(H7), C4(H4), C3(H3)
6.b Idealised Me refined as rotating group:
 C154(H15a,H15b,H15c), C153(H15d,H15e,H15f), C152(H15g,H15h,H15i), C83(H83a,
 H83b,H83c), C84(H84a,H84b,H84c), C82(H82a,H82b,H82c), C82A(H82d,H82e,H82f),
 C84A(H84d,H84e,H84f), C83A(H83d,H83e,H83f)
;
_shelx_res_checksum              35941
_shelx_hkl_checksum              4683
_olex2_submission_special_instructions 'No special instructions were received'