Re(I)-quinolinate-pyridyl complexes with disubstituted benzimidazole pharmacophores as anticancer agents.
Borkar, Reema L.; Putta, Chandra Lekha; Platto, Merlin; Beniwal, Nitisha; Banoth, Bharati; Mehata, Abhishesh Kumar; Ramasamy, Shanmugam; Rengan, Aravind Kumar; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17531–17545; doi:10.1039/d5dt01577d

data_7719783
_publ_section_title
;
 Re(I)-quinolinate-pyridyl complexes with disubstituted benzimidazole
 pharmacophores as anticancer agents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17531
_journal_page_last               17545
_journal_paper_doi               10.1039/d5dt01577d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C28 H17 N4 O4 Re), C7 H7'
_chemical_formula_sum            'C63 H41 N8 O8 Re2'
_chemical_formula_weight         1410.44
_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
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                86.912(3)
_cell_angle_beta                 88.962(3)
_cell_angle_gamma                86.779(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4326(8)
_cell_length_b                   9.7541(7)
_cell_length_c                   14.6129(12)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.16
_cell_volume                     1340.26(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45428
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       needle
_exptl_crystal_F_000             689
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.5989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4580
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01577d2.cif
_cod_data_source_block           MS203_Re-Np
_cod_depositor_comments
'Adding full bibliography for 7719780--7719784.cif.'
_cod_database_code               7719783
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.740
_shelx_res_checksum              29428
_shelx_hkl_checksum              63157