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_7128712
_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, 2(C H4 O)'
_chemical_formula_sum            'C38 H52 Cl4 N8 Ni4 O10'
_chemical_formula_weight         1157.51
_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                86.3726(7)
_cell_angle_beta                 72.2389(8)
_cell_angle_gamma                86.3793(7)
_cell_formula_units_Z            2
_cell_length_a                   10.85440(10)
_cell_length_b                   13.9030(2)
_cell_length_c                   16.2102(2)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.60
_cell_measurement_theta_min      2.87
_cell_volume                     2322.52(5)
_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 0.975
_diffrn_measured_fraction_theta_max 0.962
_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_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8745
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.816
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  0.753514
_exptl_absorpt_correction_T_min  0.647580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2012/1, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         8745
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0404P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7379
_reflns_number_total             8745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03227e2.cif
_cod_data_source_block           cu_174CPI19_0m_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7128712--7128713.cif.
;
_cod_database_code               7128712
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              28270