Trinuclear Rhenium(I)-based Metallocages as Anticancer Agent Towards Human Cervical Cancer Cells
Kedia, Moon; Khatun, Sajmina; Phukon, Upasana; Bhaskaran, Shankar; Rengan, Aravind Kumar; Malaichamy, Sathiyendiran; Dalton Transactions  (2023) –; doi:10.1039/D3DT02535G

data_7714042
_publ_section_title
;
 Trinuclear Rhenium(I)-based Metallocages as Anticancer Agent Towards
 Human Cervical Cancer Cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02535G
_journal_year                    2023
_chemical_formula_moiety         '2(C72 H45 N12 O9 Re3), 3(C7 H8)'
_chemical_formula_sum            'C165 H114 N24 O18 Re6'
_chemical_formula_weight         3838.00
_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
;
2023-09-22 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.1112(4)
_cell_length_b                   15.4419(3)
_cell_length_c                   20.2080(3)
_cell_measurement_reflns_used    28612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.6940
_cell_measurement_theta_min      1.9640
_cell_volume                     7508.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60010
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Golden Orange'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       Block
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.476
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         13194
_refine_ls_number_restraints     589
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9659
_reflns_number_total             13194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02535g2.cif
_cod_data_source_block           MS89
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714042
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.591
_shelx_estimated_absorpt_t_max   0.696
_shelx_res_checksum              87926