Dirhenium core-based cyclic and acyclic helicates as anticancer agents for breast cancer and skin cancer cells.
Kedia, Moon; Khatun, Sajmina; Arumugam, Ramar; Putta, Chandra Lekha; Shankar, Bhaskaran; Phukon, Upasana; Chandrasekhar, Vadapalli; Rengan, Aravind Kumar; Sathiyendiran, Malaichamy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16550–16561; doi:10.1039/d5dt01778e

data_7719666
_publ_section_title
;
 Dirhenium core-based cyclic and acyclic helicates as anticancer agents
 for breast cancer and skin cancer cells.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16550
_journal_page_last               16561
_journal_paper_doi               10.1039/d5dt01778e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C88 H67 N9 O8 Re2'
_chemical_formula_sum            'C88 H67 N9 O8 Re2'
_chemical_formula_weight         1750.90
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.328(12)
_cell_angle_beta                 99.706(12)
_cell_angle_gamma                108.576(11)
_cell_formula_units_Z            2
_cell_length_a                   11.907(4)
_cell_length_b                   15.980(5)
_cell_length_c                   21.286(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.21
_cell_volume                     3737(2)
_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 0.999
_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  0.0896
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
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_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13148
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+8.4660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9735
_reflns_number_total             13148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01778e2.cif
_cod_data_source_block           MS183
_cod_depositor_comments
'Adding full bibliography for 7719663--7719666.cif.'
_cod_database_code               7719666
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.778
_shelx_res_checksum              4537
_shelx_hkl_checksum              34193