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_7128017
_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 H306 Cl11 Dy36 N7 Ni12 O231'
_chemical_formula_weight         11479.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 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
_cell_angle_beta                 128.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   28.6333(4)
_cell_length_c                   20.5500(3)
_cell_measurement_reflns_used    16737
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      65.6830
_cell_measurement_theta_min      2.8910
_cell_volume                     13292.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38244
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.972
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    55.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13562
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.868
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10636
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.280
_refine_diff_density_min         -4.029
_refine_diff_density_rms         0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1971P)^2^+105.7492P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9565
_reflns_number_total             11348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08132a2.cif
_cod_data_source_block           Dy36Ni12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measure' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128014--7128018.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7128017
_shelx_estimated_absorpt_t_min   0.057
_shelx_estimated_absorpt_t_max   0.071
_shelxl_version_number           2013-2
_shelx_res_checksum              62937
_shelx_hkl_checksum              56667