A homologous series of macrocyclic Ni clusters: synthesis, structures, and catalytic properties.
Xiang, Huixin; Cheng, Ranran; Ruan, Chenhao; Meng, Changqing; Gan, Yuzheng; Cheng, Wanyu; Zhao, Yue; Xu, Cong-Qiao; Li, Jun; Yao, Chuanhao; Nanoscale 16 (2024) 4563–4570; doi:10.1039/d3nr06015b

data_1570892
_publ_section_title
;
 A homologous series of macrocyclic Ni clusters: synthesis, structures,
 and catalytic properties.
;
_journal_issue                   9
_journal_name_full               Nanoscale
_journal_page_first              4563
_journal_page_last               4570
_journal_paper_doi               10.1039/d3nr06015b
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C140 H140 Ni10 S20'
_chemical_formula_weight         3050.81
_chemical_name_systematic        Ni10(pMPT)20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.20
_cell_volume                     34022(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            80031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.930
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             12640
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5875
_reflns_number_total             9805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr06015b2.cif
_cod_data_source_block           s_a_sq
_cod_depositor_comments
'Adding full bibliography for 1570892--1570895.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1570892
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76344
_shelx_hkl_checksum              14356
_shelx_fab_checksum              48167