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_1557337
_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            'C226.36 H257.54 O43.98'
_chemical_formula_weight         3681.88
_chemical_name_common            rccc-2
_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   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                90
_cell_angle_beta                 90.270(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.154(5)
_cell_length_b                   19.669(5)
_cell_length_c                   25.429(7)
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.42
_cell_volume                     10580(5)
_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 0.843
_diffrn_measured_fraction_theta_max 0.843
_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  0.0866
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.843
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38563
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        24.897
_diffrn_reflns_theta_max         24.897
_diffrn_reflns_theta_min         0.963
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             3935
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         15528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.195
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.2119
_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          0.5429
_refine_ls_wR_factor_ref         0.5675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9934
_reflns_number_total             15528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00651c2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 1557331--1557337.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557337
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              91800