Guest modulating the photoactivity of a titanium-oxide cage.
Wang, Dexin; Liu, Yanshu; Zhang, Guanyun; Chu, Menghui; Gao, Fangfang; Chen, Guanjie; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng; Chemical science 15 (2024) 19952–19961; doi:10.1039/d4sc04983g

data_1573158
_publ_section_title
;
 Guest modulating the photoactivity of a titanium-oxide cage.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19952
_journal_page_last               19961
_journal_paper_doi               10.1039/d4sc04983g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C174 H122 Cs2 O86 Ti14, 2(C2 H3 N), 2(C3 H6 O), 4[C3H6O]'
_chemical_formula_sum            'C196 H164 Cs2 N2 O92 Ti14'
_chemical_formula_weight         4955.70
_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_date             2023-12-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                119.575(2)
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                91.7900(10)
_cell_formula_units_Z            1
_cell_length_a                   16.9180(3)
_cell_length_b                   18.7743(3)
_cell_length_c                   18.7972(3)
_cell_measurement_reflns_used    58483
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.608
_cell_measurement_theta_min      2.732
_cell_volume                     5063.55(18)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  CCDC
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58483
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.608
_diffrn_reflns_theta_min         2.732
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_T_max  76.608
_exptl_absorpt_correction_T_min  2.732
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear reddish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         20017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+10.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16859
_reflns_number_total             20017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04983g3.cif
_cod_data_source_block           lys-20221013-14_auto
_cod_depositor_comments
'Adding full bibliography for 1573158--1573159.cif.'
_cod_original_cell_volume        5063.54(17)
_cod_database_code               1573158
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   76.608
_shelx_estimated_absorpt_t_min   2.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C68(H68), C71(H71), C70(H70), C59(H59), C46(H46), C69(H69),
 C43(H43), C13(H13), C61(H61), C36(H36), C60(H60), C102(H102), C35(H35),
 C10(H10), C91(H91), C25(H25), C22(H22), C132(H132), C34(H34), C45(H45),
 C92(H92), C77(H77), C33(H33), C12(H12), C112(H112), C44(H44), C101(H101),
 C23(H23), C80(H80), C11(H11), C99(H99), C24(H24), C111(H111), C90(H90),
 C78(H78), C131(H131), C109(H109), C130(H130), C110(H110), C100(H100), C89(H89),
  C129(H129), C118(H118), C121(H121), C79(H79), C119(H119), C120(H120)
2.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C142(H14A,H14B,H14C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C)
2.c Idealised tetrahedral OH refined as rotating group:
 O106(H106), O126(H126), O85(H85), O116(H116), O136(H136), O96(H96), O31(H31)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53741
_shelx_hkl_checksum              20997
_shelx_fab_checksum              86334
_olex2_submission_special_instructions 'No special instructions were received'