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_7713921
_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 H112 Fe La6 O40'
_chemical_formula_sum            'C68 H112 Fe La6 O40'
_chemical_formula_weight         2458.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 111.757(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.067(6)
_cell_length_b                   25.297(11)
_cell_length_c                   14.968(7)
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.34
_cell_volume                     4947(4)
_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      298.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0953
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26718
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.177
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8033.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     1141
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+25.6277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5419
_reflns_number_total             8571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02653a2.cif
_cod_data_source_block           9_a
_cod_database_code               7713921
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.770
_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
 O15-H15
 0.85 with sigma of 0.01
 O20-C32
 1.3 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.01
 C33-H14
 1.904121 with sigma of 0.02
 La1-H14
 3.116899 with sigma of 0.02
 C34-H15
 1.856669 with sigma of 0.02
 La1-H15
 3.142969 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim
O17 \\sim O18 \\sim O19 \\sim O20: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
4.a Riding coordinates:
 O14(H14)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), 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)
;
_shelx_res_checksum              85113
_olex2_submission_special_instructions 'No special instructions were received'