Selective synthesis of the missing tiara-like Ni<sub>10</sub>, Ni<sub>5</sub> and Ni<sub>6</sub> thiolates by the C-S bond cleavage of bis(thioether) molecules with a DFT study.
Debnath, Suparno; Giri, Sandip; Mani, Ganesan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14875–14886; doi:10.1039/d4dt02047b

data_7716830
_publ_section_title
;
 Selective synthesis of the missing tiara-like Ni<sub>10</sub>,
 Ni<sub>5</sub> and Ni<sub>6</sub> thiolates by the C-S bond cleavage of
 bis(thioether) molecules with a DFT study.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14875
_journal_page_last               14886
_journal_paper_doi               10.1039/d4dt02047b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C70 H70 Ni5 S10'
_chemical_formula_weight         1525.41
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0792(6)
_cell_length_b                   12.2511(5)
_cell_length_c                   33.0819(12)
_cell_measurement_reflns_used    256724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.105
_cell_measurement_theta_min      2.047
_cell_volume                     6910.2(4)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            256724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       needle
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6753
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         15238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0227P)^2^+5.6851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12708
_reflns_number_total             15238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02047b2.cif
_cod_data_source_block           Ni5
_cod_depositor_comments
'Adding full bibliography for 7716829--7716831.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716830
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              92123