Enhancing the photocatalytic performance of a rutile unit featuring a titanium-oxide cluster by Pb<sup>2+</sup> doping.
Said, Amir; Chen, Guanjie; Zhang, Guanyun; Wang, Dexin; Liu, Yanshu; Gao, Fangfang; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3666–3674; doi:10.1039/d3dt03865c

data_7715010
_publ_section_title
;
 Enhancing the photocatalytic performance of a rutile unit featuring a
 titanium-oxide cluster by Pb<sup>2+</sup> doping.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3666
_journal_page_last               3674
_journal_paper_doi               10.1039/d3dt03865c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C84 H66 N12 O55 Pb2 Ti12'
_chemical_formula_sum            'C84 H66 N12 O55 Pb2 Ti12'
_chemical_formula_weight         3112.343
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-07 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   25.8671(7)
_cell_length_b                   25.8671(7)
_cell_length_c                   15.5089(4)
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    172.99
_cell_measurement_theta_max      76.46
_cell_measurement_theta_min      4.87
_cell_volume                     8986.8(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      172.99
_diffrn_measured_fraction_theta_full 0.9881
_diffrn_measured_fraction_theta_max 0.9426
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.9881
_diffrn_reflns_Laue_measured_fraction_max 0.9426
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10649
_diffrn_reflns_point_group_measured_fraction_full 0.9881
_diffrn_reflns_point_group_measured_fraction_max 0.9426
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         4.87
_exptl_absorpt_coefficient_mu    12.573
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.60034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.19a (Rigako Oxford Diffraction)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             4572.916
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9894
_refine_diff_density_min         -1.1565
_refine_diff_density_rms         0.1197
_refine_ls_d_res_high            0.7930
_refine_ls_d_res_low             9.0803
_refine_ls_goodness_of_fit_ref   1.0254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0254
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+34.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                3588
_reflns_number_total             3958
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03865c2.cif
_cod_data_source_block           amir-20210521-1
_cod_depositor_comments          'Adding full bibliography for 7715010.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7715010
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'