<i>In medio stat virtus</i>: asymmetric Salphen metal complexes with improved biological properties.
D'Anna, Luisa; Froux, Aurane; Bonsignore, Riccardo; Roller, Alexander; Kowol, Christian R.; Monari, Antonio; Grandemange, Stéphanie; Barone, Giampaolo; Terenzi, Alessio; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4250–4258; doi:10.1039/d5dt02881g

data_7720247
_publ_section_title
;
 <i>In medio stat virtus</i>: asymmetric Salphen metal complexes with
 improved biological properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4250
_journal_page_last               4258
_journal_paper_doi               10.1039/d5dt02881g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C13 H8 Cl2 N2 O'
_chemical_formula_sum            'C13 H8 Cl2 N2 O'
_chemical_formula_weight         279.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.22 svn.rc7346086 for OlexSys, GUI svn.r7128)
;
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.101(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7331(9)
_cell_length_b                   7.2792(6)
_cell_length_c                   13.7801(11)
_cell_measurement_reflns_used    11881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.02
_cell_measurement_theta_min      26.78
_cell_volume                     1141.46(16)
_computing_cell_refinement       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)'
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
 3372 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5166
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.558
_diffrn_reflns_theta_min         26.987
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.0448
_exptl_absorpt_correction_T_min  0.0221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0557
_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^)+(0.1224P)^2^+0.0936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1494
_reflns_number_total             1782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02881g2.cif
_cod_data_source_block           ld07
_cod_depositor_comments
'Adding full bibliography for 7720247--7720248.cif.'
_cod_database_code               7720247
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.306
_shelx_res_checksum              54910