Enantiomorphic single component conducting nickel(II) and platinum(II) bis(diethyl-dddt) crystalline complexes.
Abhervé, Alexandre; Mroweh, Nabil; Cui, HengBo; Kato, Reizo; Vanthuyne, Nicolas; Alemany, Pere; Canadell, Enric; Avarvari, Narcis; Nanoscale 17 (2025) 1350–1361; doi:10.1039/d4nr04048a

data_1573257
_publ_section_title
;
 Enantiomorphic single component conducting nickel(II) and platinum(II)
 bis(diethyl-dddt) crystalline complexes.
;
_journal_issue                   3
_journal_name_full               Nanoscale
_journal_page_first              1350
_journal_page_last               1361
_journal_paper_doi               10.1039/d4nr04048a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C16 H36 N, C16 H24 Ni S8'
_chemical_formula_sum            'C32 H60 N Ni S8'
_chemical_formula_weight         774.00
_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-2016/4
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.109(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6673(5)
_cell_length_b                   17.9434(3)
_cell_length_c                   16.4154(5)
_cell_measurement_reflns_used    12636
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.3570
_cell_measurement_theta_min      3.7930
_cell_volume                     3912.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.662
_diffrn_reflns_theta_min         3.328
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0739P)^2^+5.6892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6623
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr04048a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1573257--1573261.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573257
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.668
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.667
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              99664