The effect of ionic <i>versus</i> covalent functionalization of polyoxometalate hybrid materials with coordinating subunits on their stability and interaction with DNA.
Nowicka, Daria; Marcinkowski, Dawid; Vadra, Nahir; Szymańska, Martyna; Kubicki, Maciej; Consiglio, Giuseppe; Drożdż, Wojciech; Stefankiewicz, Artur R.; Patroniak, Violetta; Fik-Jaskółka, Marta; Gorczyński, Adam; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11678–11688; doi:10.1039/d4dt00965g

data_7716005
_publ_section_title
;
 The effect of ionic <i>versus</i> covalent functionalization of
 polyoxometalate hybrid materials with coordinating subunits on their
 stability and interaction with DNA.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11678
_journal_page_last               11688
_journal_paper_doi               10.1039/d4dt00965g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H38 Zn N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C40 H38 Cl2 N6 O12 Zn'
_chemical_formula_weight         931.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                68.923(5)
_cell_angle_beta                 80.861(4)
_cell_angle_gamma                66.577(6)
_cell_formula_units_Z            2
_cell_length_a                   12.9401(8)
_cell_length_b                   13.1181(8)
_cell_length_c                   13.9436(6)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.0270
_cell_measurement_theta_min      3.5690
_cell_volume                     2026.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7131
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+6.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5905
_reflns_number_total             7131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00965g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7716005.cif.'
_cod_database_code               7716005
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63200
_shelx_fab_checksum              3853