Soluble lanthanide-transition-metal clusters Ln<sub>36</sub>Co<sub>12</sub> as effective molecular electrocatalysts for water oxidation.
Chen, Rong; Chen, Chao-Long; Du, Ming-Hao; Wang, Xing; Wang, Cheng; Long, La-Sheng; Kong, Xiang-Jian; Zheng, Lan-Sun; Chemical communications (Cambridge, England) 57 (2021) 3611–3614; doi:10.1039/d0cc08132a

data_7128015
_publ_section_title
;
 Soluble lanthanide-transition-metal clusters
 Ln<sub>36</sub>Co<sub>12</sub> as effective molecular electrocatalysts
 for water oxidation.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3611
_journal_page_last               3614
_journal_paper_doi               10.1039/d0cc08132a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C36 H286 Cl4 Co12 Gd36 N20 Na6 O260'
_chemical_formula_weight         11808.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.857
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_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_number            35530
_diffrn_reflns_point_group_measured_fraction_full 0.857
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_diffrn_reflns_theta_max         61.999
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    63.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.16886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.120
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_platon_squeeze_details
;
;
_refine_diff_density_max         4.902
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.469
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10749
_refine_ls_number_restraints     72
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_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1870P)^2^+911.1562P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2980
_refine_ls_wR_factor_ref         0.3092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7805
_reflns_number_total             10749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08132a2.cif
_cod_data_source_block           Gd36Co12
_cod_depositor_comments
'Adding full bibliography for 7128014--7128018.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7128015
_shelx_estimated_absorpt_t_min   0.049
_shelx_estimated_absorpt_t_max   0.061
_shelxl_version_number           2013-2
_shelx_res_checksum              98101
_shelx_hkl_checksum              88969