Synthesis and cytotoxicity against tumor cells of pincer N-heterocyclic ligands and their transition metal complexes
Oulmidi, Afaf; Radi, Smaail; Idir, Abderrazak; Zyad, Abdelmajid; Kabach, Imad; Nhiri, Mohamed; Robeyns, Koen; Rotaru, Aurelian; Garcia, Yann; RSC Advances 11 (2021) 34742–34753; doi:10.1039/D1RA05918A

data_7243801
_publ_section_title
;
 Synthesis and cytotoxicity against tumor cells of pincer N-heterocyclic
 ligands and their transition metal complexes
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34742
_journal_page_last               34753
_journal_paper_doi               10.1039/D1RA05918A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C38 H42 N10 Ni O8, 2(Cl O4) [+ solvent]'
_chemical_formula_sum            'C38 H42 Cl2 N10 Ni O16'
_chemical_formula_weight         1024.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5243(11)
_cell_length_b                   13.8841(4)
_cell_length_c                   22.5685(9)
_cell_measurement_reflns_used    17306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6440
_cell_measurement_theta_min      3.0450
_cell_volume                     8902.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       MAR
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, \D\F 2.0\% '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39648
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_recrystallization_method
'diffusion of ether in nitromethane solution'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+15.1338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7796
_reflns_number_total             8411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05918a2.cif
_cod_data_source_block           yg_B1M6_2
_cod_original_cell_volume        8902.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243801
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57590
_shelx_fab_checksum              54793