Doping Transition Metals to Modulate the Chirality and Photocatalytic Activity of Rare Earth Clusters
Lu, Ying; Yang, Wen-Zhu; Ding, Xiu-Xia; Nie, Si-Qi; Jiang, Zhan-Guo; Zhan, Cai-Hong; Dalton Transactions  (2023) –; doi:10.1039/D3DT02653A

data_7713923
_publ_section_title
;
 Doping Transition Metals to Modulate the Chirality and Photocatalytic
 Activity of Rare Earth Clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02653A
_journal_year                    2023
_chemical_formula_moiety         'C68 H116 La6 Mn O40'
_chemical_formula_sum            'C68 H116 La6 Mn O40'
_chemical_formula_weight         2462.00
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2023-08-12 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                83.811(3)
_cell_angle_beta                 85.464(3)
_cell_angle_gamma                88.201(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8299(12)
_cell_length_b                   16.9780(13)
_cell_length_c                   20.0319(16)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.56
_cell_volume                     4997.2(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97733
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             2422
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         22964
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+9.6101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20763
_reflns_number_total             22964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02653a2.cif
_cod_data_source_block           2227_a
_cod_database_code               7713923
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.755
_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. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O29-H29
 0.87 with sigma of 0.01
 O31-H31
 0.87 with sigma of 0.01
 O35-H35
 0.87 with sigma of 0.01
 O19-H19
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 O39-H39
 0.87 with sigma of 0.01
 C67-H29
 1.891381 with sigma of 0.02
 La6-H29
 3.174719 with sigma of 0.02
 C37-H35
 1.898339 with sigma of 0.02
 C45-H31
 1.911244 with sigma of 0.02
 La3-H31
 3.187602 with sigma of 0.02
 La1-H35
 3.110549 with sigma of 0.02
 C7-H19
 1.894369 with sigma of 0.02
 La5-H19
 3.084172 with sigma of 0.02
 C17-H5
 1.898515 with sigma of 0.02
 La2-H5
 3.275468 with sigma of 0.02
 C47-H23
 1.907286 with sigma of 0.02
 La2-H23
 3.181865 with sigma of 0.02
 C31-H15
 1.915112 with sigma of 0.02
 La3-H15
 3.128414 with sigma of 0.02
 C15-H39
 1.91099 with sigma of 0.02
 La5-H39
 3.107461 with sigma of 0.02
3.a Riding coordinates:
 O19(H19), O29(H29), O31(H31), O35(H35)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3),
 C3(H3), C3(H3), C3(H3)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C31(H31A,H31B,
 H31C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C67(H67A,
 H67B,H67C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
  C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              25990
_shelx_fab_checksum              35295
_olex2_submission_special_instructions 'No special instructions were received'