Atomically monodisperse nickel nanoclusters as highly active electrocatalysts for water oxidation.
Joya, Khurram S.; Sinatra, Lutfan; AbdulHalim, Lina G.; Joshi, Chakra P.; Hedhili, M. N.; Bakr, Osman M.; Hussain, Irshad; Nanoscale 8 (2016) 9695–9703; doi:10.1039/c6nr00709k

data_1543078
_publ_section_title
;
 Atomically monodisperse nickel nanoclusters as highly active
 electrocatalysts for water oxidation.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              9695
_journal_page_last               9703
_journal_paper_doi               10.1039/c6nr00709k
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C64 H72 Ni4 S8'
_chemical_formula_sum            'C64 H72 Ni4 S8'
_chemical_formula_weight         1332.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-19
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_cell_angle_alpha                86.571(2)
_cell_angle_beta                 70.541(2)
_cell_angle_gamma                73.400(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9570(9)
_cell_length_b                   15.3918(10)
_cell_length_c                   16.9527(11)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.87
_cell_volume                     3052.6(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36951
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.643
_diffrn_reflns_theta_max         66.643
_diffrn_reflns_theta_min         3.771
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0388 after correction.
The Ratio of minimum to maximum transmission is 0.7717.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.3661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9930
_reflns_number_total             10539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nr00709k2.cif
_cod_data_source_block           ni4_0m
_cod_depositor_comments
'Adding full bibliography for 1543077--1543078.cif.'
_cod_database_code               1543078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C9(H9A,H9B), C34(H34A,H34B), C57(H57A,H57B), C33(H33A,H33B),
 C58(H58A,H58B), C2(H2A,H2B), C17(H17A,H17B), C1(H1A,H1B), C25(H25A,H25B),
 C41(H41A,H41B), C10(H10A,H10B), C18(H18A,H18B), C50(H50A,H50B), C26(H26A,H26B),
  C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C36(H36), C12(H12), C4(H4), C5(H5), C16(H16), C28(H28),
 C38(H38), C13(H13), C8(H8), C40(H40), C44(H44), C15(H15), C14(H14), C20(H20),
 C63(H63), C52(H52), C64(H64), C24(H24), C37(H37), C32(H32), C29(H29), C56(H56),
  C6(H6), C39(H39), C62(H62), C22(H22), C23(H23), C30(H30), C48(H48), C7(H7),
 C46(H46), C31(H31), C53(H53), C45(H45), C55(H55), C47(H47), C54(H54), C21(H21)
;
_shelx_res_checksum              37683
_shelx_hkl_checksum              90198
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'