Synthesis and characterization of novel uranyl clusters supported by bis(pyrazolyl) methane ligands: biomimetic catalytic oxidation, BSA protein interaction and cytotoxicity studies
S., Nakul; R., Bhagavathish; Kulkarni, Naveen V.; Patil, Ajeetkumar; Arakera, Suresh B.; John, Sam; RSC Advances 14 (2024) 32802–32817; doi:10.1039/D4RA06347C

data_7249481
_publ_section_title
;
 Synthesis and characterization of novel uranyl clusters supported by
 bis(pyrazolyl) methane ligands: biomimetic catalytic oxidation, BSA
 protein interaction and cytotoxicity studies
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              32802
_journal_page_last               32817
_journal_paper_doi               10.1039/D4RA06347C
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C18 H26 N8 O18 U4, 2(C7 H8 N4), 2(H2 O)'
_chemical_formula_sum            'C32 H46 N16 O20 U4'
_chemical_formula_weight         1926.97
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.927(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2065(13)
_cell_length_b                   15.7058(16)
_cell_length_c                   14.4096(15)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.16
_cell_volume                     2669.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    12.180
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0341P)^2^+21.0671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4679
_reflns_number_total             6653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra06347c2.cif
_cod_data_source_block           hbpu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249481
_shelx_estimated_absorpt_t_min   0.126
_shelx_estimated_absorpt_t_max   0.483
_shelx_res_checksum              62218