Self-assembled nickel cubanes as oxygen evolution catalysts.
García-Álvarez, Ana C; Gamboa-Ramírez, Stefani; Martínez-Otero, Diego; Orio, Maylis; Castillo, Ivan; Chemical communications (Cambridge, England) 57 (2021) 8608–8611; doi:10.1039/d1cc03227e

data_7128713
_publ_section_title
;
 Self-assembled nickel cubanes as oxygen evolution catalysts.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8608
_journal_page_last               8611
_journal_paper_doi               10.1039/d1cc03227e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C36 H44 Cl4 N8 Ni4 O8, 5.5(C2 H2 Cl4), 0.37(H2 O)'
_chemical_formula_sum            'C47 H55.74 Cl26 N8 Ni4 O8.37'
_chemical_formula_weight         2023.19
_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     'Bruker SHELXT 2018/2'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.357(3)
_cell_angle_beta                 108.671(2)
_cell_angle_gamma                94.518(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1023(6)
_cell_length_b                   15.5842(6)
_cell_length_c                   17.1586(7)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.57
_cell_measurement_theta_min      2.86
_cell_volume                     3798.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77979
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    9.975
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       needle
_exptl_crystal_F_000             2029
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1609
_refine_ls_number_reflns         13578
_refine_ls_number_restraints     3296
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1412P)^2^+19.5363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10733
_reflns_number_total             13578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03227e2.cif
_cod_data_source_block           cu_142CPI19_0m
_cod_depositor_comments
'Adding full bibliography for 7128712--7128713.cif.'
_cod_database_code               7128713
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              97188