Synthesis and cytotoxic activity of morpholino-<i>s</i>-triazine derivatives of POCOP-Ni(II) pincers.
Serrano-García, Juan S; Amaya-Flórez, Andrés; Arenaza-Corona, Antonino; Ramírez-Apan, María Teresa; Orjuela, Adrián L; Alí-Torres, Jorge; Flores-Alamo, Marcos; Hernandez-Ortega, Simón; Cano-Sanchez, Patricia; Morales-Morales, David; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16836–16847; doi:10.1039/d5dt01322d

data_7719620
_publ_section_title
;
 Synthesis and cytotoxic activity of morpholino-<i>s</i>-triazine
 derivatives of POCOP-Ni(II) pincers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16836
_journal_page_last               16847
_journal_paper_doi               10.1039/d5dt01322d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H30 Cl3 N3 Ni O3 P2'
_chemical_formula_sum            'C21 H30 Cl3 N3 Ni O3 P2'
_chemical_formula_weight         599.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.638(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2455(12)
_cell_length_b                   20.249(2)
_cell_length_c                   13.7674(15)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.30
_cell_volume                     2750.5(5)
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_diffrn_ambient_temperature      199(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.468
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0246P)^2^+2.4934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                4637
_reflns_number_total             5062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01322d2.cif
_cod_data_source_block           Complex-2
_cod_depositor_comments
'Adding full bibliography for 7719619--7719620.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7719620
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.879
_exptl_absorpt_special_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71061   10.247   20.254   13.754   89.994  105.674   90.051
;
_shelx_res_checksum              62019
_shelx_hkl_checksum              97992