Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes.
Payne, Daniel T.; Webre, Whitney A.; Gobeze, Habtom B.; Seetharaman, Sairaman; Matsushita, Yoshitaka; Karr, Paul A.; Chahal, Mandeep K.; Labuta, Jan; Jevasuwan, Wipakorn; Fukata, Naoki; Fossey, John S.; Ariga, Katsuhiko; D'Souza, Francis; Hill, Jonathan P.; Chemical science 11 (2020) 2614–2620; doi:10.1039/d0sc00651c

data_1557335
_publ_section_title
;
 Nanomolecular singlet oxygen photosensitizers based on
 hemiquinonoid-resorcinarenes, the fuchsonarenes.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2614
_journal_page_last               2620
_journal_paper_doi               10.1039/d0sc00651c
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C116.82 H140.82 Cl8.45 O28'
_chemical_formula_weight         2292.53
_chemical_name_common            rctt-3[Ox1]
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                72.867(2)
_cell_angle_beta                 86.978(2)
_cell_angle_gamma                77.872(2)
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_cell_length_b                   17.0462(12)
_cell_length_c                   27.359(2)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.28
_cell_volume                     6313.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58121
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_diffrn_reflns_point_group_measured_fraction_max 0.815
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_diffrn_reflns_theta_max         31.572
_diffrn_reflns_theta_min         0.779
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       Polygon
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_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.143
_refine_diff_density_max         7.960
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_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         34518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.209
_refine_ls_R_factor_all          0.2175
_refine_ls_R_factor_gt           0.1822
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5018
_refine_ls_wR_factor_ref         0.5335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23919
_reflns_number_total             34518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00651c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1557331--1557337.cif.'
_cod_database_code               1557335
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              11845