See-saw Ni(ii) thiosemicarbazones: energy and photophysical properties
Verma, Satyendra; Nath, Jitendra; Baruah, Jubaraj B.; New Journal of Chemistry 50 (2026) 4884–4895; doi:10.1039/D5NJ04119H

data_7064267
_publ_section_title
;
 See-saw Ni(ii) thiosemicarbazones: energy and photophysical properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4884
_journal_page_last               4895
_journal_paper_doi               10.1039/D5NJ04119H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C44 H28 Cl4 N6 Ni S2'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-08 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      295(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
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_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.258
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+1.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4834
_reflns_number_total             7108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04119h3.cif
_cod_data_source_block           24Cl_NiATU
_cod_depositor_comments
'Adding full bibliography for 7064265--7064267.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064267
_shelx_shelxl_version_number     2019/1
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