Charge-transfer host-guest complexes based on pillar[<i>n</i>]arenes and quinonoid compounds for near-infrared photothermal conversion.
Wang, Aopu; Zhao, Xueru; Zhang, Hui; Ding, Yanjun; Xue, Min; Shao, Li; Chemical communications (Cambridge, England) 60 (2024) 13722–13725; doi:10.1039/d4cc04620j

data_7133911
_publ_section_title
;
 Charge-transfer host-guest complexes based on pillar[<i>n</i>]arenes and
 quinonoid compounds for near-infrared photothermal conversion.
;
_journal_issue                   93
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13722
_journal_page_last               13725
_journal_paper_doi               10.1039/d4cc04620j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C244 H322 Cl4 O42'
_chemical_formula_weight         4068.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.710(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.908(4)
_cell_length_b                   15.5822(16)
_cell_length_c                   16.4942(14)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.686
_cell_measurement_theta_min      2.835
_cell_volume                     12015.4(19)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55416
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        59.294
_diffrn_reflns_theta_max         59.294
_diffrn_reflns_theta_min         2.836
_diffrn_source_current           1.1
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             4380
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2693
_refine_ls_number_reflns         27761
_refine_ls_number_restraints     3761
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2230
_refine_ls_R_factor_gt           0.1476
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3423
_refine_ls_wR_factor_ref         0.3952
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_full    0.605
_reflns_Friedel_fraction_max     0.605
_reflns_number_gt                13943
_reflns_number_total             27761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04620j2.cif
_cod_data_source_block           cu_20231205_ZJLG_SL_HG_TOB_P5_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7133910--7133911.cif.'
_cod_original_cell_volume        12015(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7133911
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              2118
_shelx_hkl_checksum              79738
_shelx_fab_checksum              28010