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_7708435
_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_moiety
;
4(C34 H26 N6 Ni O2 S2), 7(C H Cl3), 4(H2 O)
;
_chemical_formula_sum            'C143 H119 Cl21 N24 Ni4 O12 S8'
_chemical_formula_weight         3601.38
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.170(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.1272(12)
_cell_length_b                   20.0705(13)
_cell_length_c                   11.5195(9)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.8530
_cell_measurement_theta_min      3.2730
_cell_volume                     3936.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.2255
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21378
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_min         3.001
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0805
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3080
_reflns_number_total             8758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02285g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708435
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              51584
_shelx_hkl_checksum              40727