Reduction-resistant and reduction-catalytic double-crown nickel nanoclusters.
Zhu, Min; Zhou, Shiming; Yao, Chuanhao; Liao, Lingwen; Wu, Zhikun; Nanoscale 6 (2014) 14195–14199; doi:10.1039/c4nr04981k

data_1518123
_publ_section_title
;
 Reduction-resistant and reduction-catalytic double-crown nickel
 nanoclusters.
;
_journal_issue                   23
_journal_name_full               Nanoscale
_journal_page_first              14195
_journal_page_last               14199
_journal_paper_doi               10.1039/c4nr04981k
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C96 H108 Ni6 S12'
_chemical_formula_weight         1998.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 91.676(2)
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_cell_formula_units_Z            2
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_cell_measurement_theta_max      69.7619
_cell_measurement_theta_min      3.5212
_cell_volume                     4670.22(18)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 15.9149
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_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       38
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_diffrn_reflns_number            18303
_diffrn_reflns_point_group_measured_fraction_full 0.857
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.081
_diffrn_reflns_theta_min         3.774
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7239
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+35.5898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5929
_reflns_number_total             7239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nr04981k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 1518123.cif.'
_cod_database_code               1518123
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.424
_shelxl_version_number           2013-4
_shelx_res_checksum              82904
_shelx_hkl_checksum              79674