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_7713920
_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         'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_sum            'C82 H126 Fe2 N Nd9 O55'
_chemical_formula_weight         3415.69
_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                95.246(3)
_cell_angle_beta                 98.520(3)
_cell_angle_gamma                107.176(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7445(8)
_cell_length_b                   17.3494(9)
_cell_length_c                   24.9567(12)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      2.69
_cell_volume                     6374.9(6)
_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      120.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64942
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.463
_diffrn_reflns_theta_min         2.693
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             3314
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.763
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         23216
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12170
_reflns_number_total             23216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02653a2.cif
_cod_data_source_block           0415_a
_cod_database_code               7713920
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.199
_shelx_estimated_absorpt_t_min   0.138
_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, All O(H,H) groups
2. Restrained distances
 N2-O13 = N2-O27
 1.25 with sigma of 0.02
 N2-O53
 1.24 with sigma of 0.02
 O37-H37
 0.87 with sigma of 0.01
 O52-H52
 0.87 with sigma of 0.01
 C79-H37
 1.898624 with sigma of 0.02
 Nd7-H37
 3.06632 with sigma of 0.02
 C6-H52
 1.863688 with sigma of 0.02
 Nd3-H52
 2.908279 with sigma of 0.02
 N2-O13 \\sim N2-O53 \\sim N2-O27
 with sigma of 0.02
 O13-O53 \\sim O53-O27 \\sim O27-O13
 with sigma of 0.04
3. Restrained planarity
 O13, O27, O53, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O13 \\sim O27 \\sim O53 \\sim N2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3_16 \\sim C4_16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O13 \\sim N2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O52 \\sim C6: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C2_20 \\sim C1_20 \\sim C3_20 \\sim C4_20 \\sim C5_20: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_19 \\sim C1_19 \\sim C2_19 \\sim C4_19 \\sim C5_19: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3_21 \\sim C1_21 \\sim C2_21 \\sim C4_21 \\sim C5_21: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O13, O27, O53, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O25(H25A,H25B), C5(H5A,H5B,H5C)
6.b Rotating group:
 O35(H35A,H35B), O47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3),
 C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3), C3(H3)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C19(H19A,H19B,H19C), C47(H47C,H47D,H47E), C6(H6A,H6B,
 H6C), 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),
 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              83836
_shelx_fab_checksum              51663
_olex2_submission_special_instructions 'No special instructions were received'