Antiproliferative activity and electrochemical oxygen evolution by Ni(ii) complexes of N′-(aroyl)-hydrazine carbodithioates
Chaurasia, R.; Pandey, Shivendra Kumar; Singh, Devesh Kumar; Bharty, M. K.; Ganesan, Vellaichamy; Hira, S. K.; Manna, P. P.; Bharti, A.; Butcher, Ray J.; Dalton Transactions  (2021) –; doi:10.1039/D1DT02285G

data_7708436
_publ_section_title
;
 Antiproliferative activity and electrochemical oxygen evolution by Ni(ii)
 complexes of N&#x2032;-(aroyl)-hydrazine carbodithioates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02285G
_journal_year                    2021
_chemical_formula_sum            'C32 H36 N6 Ni O2 S4'
_chemical_formula_weight         723.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-16 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                68.212(9)
_cell_angle_beta                 89.716(8)
_cell_angle_gamma                74.358(9)
_cell_formula_units_Z            1
_cell_length_a                   8.8513(9)
_cell_length_b                   9.9415(10)
_cell_length_c                   10.9782(10)
_cell_measurement_reflns_used    12895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4716
_cell_measurement_theta_min      3.5934
_cell_volume                     858.90(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12689
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.471
_diffrn_reflns_theta_min         3.593
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             378.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3431
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02285g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7708436
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41320
_shelx_hkl_checksum              58969