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_7128014
_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 H282 Cl2 Co12 Eu36 N22 Na6 O264'
_chemical_formula_weight         11635.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8883(9)
_cell_length_b                   22.4103(9)
_cell_length_c                   35.1853(13)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5590
_cell_measurement_theta_min      2.4410
_cell_volume                     16470.7(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23603
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.996
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    53.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16926
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10912
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_platon_squeeze_details
;
;
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1569P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5335
_reflns_number_total             7161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08132a2.cif
_cod_data_source_block           Eu36Co12
_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_database_code               7128014
_shelx_estimated_absorpt_t_min   0.042
_shelx_estimated_absorpt_t_max   0.049
_shelxl_version_number           2013-2
_shelx_res_checksum              5065
_shelx_hkl_checksum              77315