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_1557332
_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            'C112.95 H130.95 Cl15.56 O28'
_chemical_formula_weight         2488.20
_chemical_name_common            rcct-3
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_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                69.752(4)
_cell_angle_beta                 70.947(4)
_cell_angle_gamma                76.995(3)
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_cell_length_b                   15.534(2)
_cell_length_c                   16.891(2)
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_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      20.11
_cell_measurement_theta_min      2.21
_cell_volume                     3308.6(7)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10352
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        20.112
_diffrn_reflns_theta_max         20.112
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       Block
_exptl_crystal_F_000             1297
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.636
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1284
_refine_ls_shift/su_max          2.862
_refine_ls_shift/su_mean         0.021
_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          0.3328
_refine_ls_wR_factor_ref         0.3532
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                7053
_reflns_number_total             8228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00651c2.cif
_cod_data_source_block           jon201808c@113k4_0m
_cod_depositor_comments
'Adding full bibliography for 1557331--1557337.cif.'
_cod_original_cell_volume        3308.6(8)
_cod_database_code               1557332
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              62119