In vitro and in vivo antiproliferative activity of organo-nickel SCS-pincer complexes on estrogen responsive MCF7 and MC4L2 breast cancer cells. Effects of amine fragment substitutions on BSA binding and cytotoxicity.
Hosseini-Kharat, Mahboubeh; Zargarian, Davit; Alizadeh, Ali Mohammad; Karami, Kazem; Saeidifar, Maryam; Khalighfard, Solmaz; Dubrulle, Laurent; Zakariazadeh, Mostafa; Cloutier, Jean-Philippe; Sohrabijam, Zahra; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16944–16957; doi:10.1039/c8dt03079k

data_7047891
_publ_section_title
;
 In vitro and in vivo antiproliferative activity of organo-nickel
 SCS-pincer complexes on estrogen responsive MCF7 and MC4L2 breast cancer
 cells. Effects of amine fragment substitutions on BSA binding and
 cytotoxicity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16944
_journal_page_last               16957
_journal_paper_doi               10.1039/c8dt03079k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H19 I N2 Ni S2'
_chemical_formula_sum            'C16 H19 I N2 Ni S2'
_chemical_formula_weight         489.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-09 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5312(3)
_cell_length_b                   12.1900(3)
_cell_length_c                   22.2460(6)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.938
_cell_measurement_theta_min      3.069
_cell_volume                     3398.20(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10813
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.015
_diffrn_reflns_theta_min         3.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.419
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.2062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.2747. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0811P)^2^+6.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2684
_reflns_number_total             2976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03079k2.cif
_cod_data_source_block           dubr24
_cod_depositor_comments
'Adding full bibliography for 7047890--7047892.cif.'
_cod_database_code               7047891
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.275
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C12(H12A,H12B), C9(H9A,H9B), C14(H14A,H14B), C11(H11A,H11B),
 C16(H16A,H16B), C13(H13A,H13B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5)
;
_shelx_res_checksum              75999
_olex2_submission_special_instructions 'No special instructions were received'