EPR and electrochemical interpretation of bispyrazolylacetate anchored Ni(ii) and Mn(ii) complexes: cytotoxicity and anti-proliferative activity towards human cancer cell lines
Das, Kuheli; Beyene, Belete B.; Datta, Amitabha; Garribba, Eugenio; Roma-Rodrigues, Catarina; Silva, Ana; Fernandes, Alexandra R.; Hung, Chen-Hsiung; New Journal of Chemistry 42 (2018) 9126–; doi:10.1039/C8NJ01033A

data_7057334
_publ_section_title
;
 EPR and electrochemical interpretation of bispyrazolylacetate anchored
 Ni(ii) and Mn(ii) complexes: cytotoxicity and anti-proliferative activity
 towards human cancer cell lines
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9126
_journal_paper_doi               10.1039/C8NJ01033A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C51 H96 Mn N8 O10'
_chemical_formula_sum            'C51 H96 Mn N8 O10'
_chemical_formula_weight         1036.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                66.452(2)
_cell_angle_beta                 79.714(2)
_cell_angle_gamma                79.713(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7263(4)
_cell_length_b                   16.4104(6)
_cell_length_c                   17.1352(6)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.22
_cell_volume                     2953.12(19)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107754
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         13005
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0
_reflns_number_gt                10114
_reflns_number_total             13005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01033a2.cif
_cod_data_source_block           i16496
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057333--7057334.cif.
;
_cod_database_code               7057334