One-step rapid synthesis of Ni<sub>6</sub>(C<sub>12</sub>H<sub>25</sub>S)<sub>12</sub> nanoclusters for electrochemical sensing of ascorbic acid.
Zhuang, Zhihua; Chen, Wei; The Analyst 145 (2020) 2621–2630; doi:10.1039/c9an01947b

data_1556899
_publ_section_title
;
 One-step rapid synthesis of
 Ni<sub>6</sub>(C<sub>12</sub>H<sub>25</sub>S)<sub>12</sub> nanoclusters
 for electrochemical sensing of ascorbic acid.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              2621
_journal_page_last               2630
_journal_paper_doi               10.1039/c9an01947b
_journal_volume                  145
_journal_year                    2020
_chemical_formula_moiety         'C144 H300 Ni6 S12'
_chemical_formula_sum            'C144 H300 Ni6 S12'
_chemical_formula_weight         2768.72
_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   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                108.331(3)
_cell_angle_beta                 108.152(3)
_cell_angle_gamma                101.306(3)
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_cell_length_b                   18.6391(9)
_cell_length_c                   19.8731(10)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      43.62
_cell_measurement_theta_min      2.56
_cell_volume                     4117.5(4)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        44.662
_diffrn_reflns_theta_max         44.661
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
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_exptl_crystal_description       sheet
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6341
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0723
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3220
_reflns_number_total             6536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9an01947b2.cif
_cod_data_source_block           zzh01_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 1556899.cif.'
_cod_database_code               1556899
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              88021
_shelx_hkl_checksum              40379