Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry.
Luff, Martin S.; Filipovic, Tin M.; Corsei, Celine S.; Oppel, Kai; Krummenacher, Ivo; Bertermann, Rüdiger; Finze, Maik; Braunschweig, Holger; Radius, Udo; Chemical science 16 (2025) 5142–5154; doi:10.1039/d4sc08449g

data_1573888
_publ_section_title
;
 Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5142
_journal_page_last               5154
_journal_paper_doi               10.1039/d4sc08449g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C64 H88 K N4 Ni O2 S4, C4 H8 O'
_chemical_formula_sum            'C68 H96 K N4 Ni O3 S4'
_chemical_formula_weight         1243.53
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
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_cell_volume                     6627.05(7)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.754
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.270
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_refine_diff_density_max         1.192
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.436(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11832
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_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+4.2696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11513
_reflns_number_total             11832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08449g2.cif
_cod_data_source_block           Compound_4bK
_cod_depositor_comments
'Adding full bibliography for 1573879--1573889.cif.'
_cod_database_code               1573888
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.619
_shelx_res_checksum              14251