Novel Zn(II), Co(II) and Cu(II) diflunisalato complexes with neocuproine and their exceptional antiproliferative activity against cancer cell lines.
Smolková, Romana; Smolko, Lukáš; Samoľová, Erika; Morgan, Ibrahim; Rennert, Robert; Kaluđerović, Goran N; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17595–17607; doi:10.1039/d4dt01736f

data_7717102
_publ_section_title
;
 Novel Zn(II), Co(II) and Cu(II) diflunisalato complexes with neocuproine
 and their exceptional antiproliferative activity against cancer cell
 lines.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17595
_journal_page_last               17607
_journal_paper_doi               10.1039/d4dt01736f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H19 Cl F2 N2 O3 Zn'
_chemical_formula_sum            'C27 H19 Cl F2 N2 O3 Zn'
_chemical_formula_weight         558.3
_chemical_name_common
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)zinc(ii)
_chemical_name_systematic
chloridodiflunisalato(2,9-dimethyl-1,10-phenathroline)zinc(ii)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.7330(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.50130(10)
_cell_length_b                   12.69850(10)
_cell_length_c                   15.34330(10)
_cell_measurement_reflns_used    25736
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      4.51
_cell_volume                     2229.67(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48200
_diffrn_reflns_theta_full        67.54
_diffrn_reflns_theta_max         67.54
_diffrn_reflns_theta_min         4.53
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.09
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.6631
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.85
_refine_ls_goodness_of_fit_ref   2.79
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    72
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0119
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3830
_reflns_number_total             4023
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4dt01736f2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717102--7717104.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7717102