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_7134558
_publ_section_title
;
 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         'C62 H56 N2 O4, 0.3(C H2 Cl2)'
_chemical_formula_sum            'C62.3 H56.6 Cl0.6 N2 O4'
_chemical_formula_weight         918.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.07(4)
_cell_angle_beta                 98.60(4)
_cell_angle_gamma                91.04(3)
_cell_formula_units_Z            2
_cell_length_a                   12.788(3)
_cell_length_b                   14.331(4)
_cell_length_c                   14.493(4)
_cell_measurement_reflns_used    19364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.36
_cell_measurement_theta_min      3.11
_cell_volume                     2591.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.516
_diffrn_reflns_theta_min         3.499
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       plate
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10371
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0849P)^2^+0.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8906
_reflns_number_total             10371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01126d5.cif
_cod_data_source_block           ad00292a
_cod_depositor_comments
'Adding full bibliography for 7134557--7134558.cif.'
_cod_original_cell_volume        2591.0(12)
_cod_original_formula_sum        'C62.30 H56.60 Cl0.60 N2 O4'
_cod_database_code               7134558
_shelx_shelxl_version_number     2019/3
_oxdiff_exptl_absorpt_empirical_full_min 0.872
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              43350
_shelx_hkl_checksum              35868