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_7719780
_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         'C24 H13 Br2 N4 O4 Re'
_chemical_formula_sum            'C24 H13 Br2 N4 O4 Re'
_chemical_formula_weight         767.40
_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
_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                90
_cell_angle_beta                 103.896(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6752(16)
_cell_length_b                   12.6834(15)
_cell_length_c                   13.9947(15)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.22
_cell_volume                     2356.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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 0.999
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0253
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    8.588
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0305P)^2^+6.4150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3649
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01577d2.cif
_cod_data_source_block           MS212_Re-Br
_cod_depositor_comments
'Adding full bibliography for 7719780--7719784.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719780
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.585
_shelx_res_checksum              96942
_shelx_hkl_checksum              8487