Synthesis, characterization, DNA interaction, and anticancer studies of novel facial tricarbonylrhenium(i) complexes with uracil-derived ligands
Abdullah, Shabaaz; Davison, Candace; Smit, Christie Jane; Mbatha, Phiwokuhle; Mare, Jo-Anne de la; Booysen, Irvin Noel; RSC Advances 15 (2025) 34635–34642; doi:10.1039/D5RA05387K

data_7250893
_publ_section_title
;
 Synthesis, characterization, DNA interaction, and anticancer studies of
 novel facial tricarbonylrhenium(i) complexes with uracil-derived ligands
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              34635
_journal_page_last               34642
_journal_paper_doi               10.1039/D5RA05387K
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C19 H15 Br N5 O5 Re'
_chemical_formula_sum            'C19 H15 Br N5 O5 Re'
_chemical_formula_weight         659.47
_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_method           SHELXL-2018/3
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.661(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1900(8)
_cell_length_b                   10.7654(6)
_cell_length_c                   13.4702(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.36
_cell_volume                     2086.93(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.815
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    7.780
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+2.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5159
_reflns_number_total             5423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra05387k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250893
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.429
_shelx_res_checksum              60922