Design, Synthesis, and Anti-Cancer Evaluation of Novel Water-Soluble Copper(I) Complexes Bearing Terpyridine and PTA Ligands
Smoleński, Piotr; Śliwińska-Hill, Urszula; Kwiecień, Anna; Wolińska, Joanna; Poradowski, Dominik; Molecules 29 (2024) 945–; doi:10.3390/molecules29050945

data_1571121
_publ_section_title
;
 Design, Synthesis, and Anti-Cancer Evaluation of Novel Water-Soluble
 Copper(I) Complexes Bearing Terpyridine and PTA Ligands
;
_journal_issue                   5
_journal_name_full               Molecules
_journal_page_first              945
_journal_paper_doi               10.3390/molecules29050945
_journal_volume                  29
_journal_year                    2024
_chemical_formula_moiety         'C27 H35 Cu N9 P2, F6 P'
_chemical_formula_sum            'C27 H35 Cu F6 N9 P3'
_chemical_formula_weight         756.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.343(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4364(3)
_cell_length_b                   13.7629(4)
_cell_length_c                   21.5413(5)
_cell_measurement_reflns_used    21046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2790
_cell_measurement_theta_min      4.1320
_cell_volume                     3061.34(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.785
_diffrn_reflns_theta_min         3.823
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.50a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0409P)^2^+3.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5776
_reflns_number_total             6287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            k8_abs.cif
_cod_data_source_block           k8_abs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571121
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              40378
_shelx_hkl_checksum              50192