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_7708434
_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         'C33 H25 N7 Ni O S2, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C34 H33 N7 Ni O4 S2'
_chemical_formula_weight         726.50
_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
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_audit_update_record
;
2019-07-15 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.095(9)
_cell_angle_beta                 96.477(8)
_cell_angle_gamma                95.991(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8202(9)
_cell_length_b                   12.6519(12)
_cell_length_c                   12.8207(15)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.8652
_cell_measurement_theta_min      2.0239
_cell_volume                     1675.5(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Shelxt (Sheldrick, 1996)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.848
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0550P)^2^+2.1441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6090
_reflns_number_total             7516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02285g2.cif
_cod_data_source_block           shelx
_cod_database_code               7708434
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58310
_shelx_hkl_checksum              34637