The anticancer application of half-sandwich iridium(III) ferrocene-thiosemicarbazide Schiff base complexes.
Liu, Xicheng; Lv, Ao; Zhang, Pei; Chang, Jiaying; Dong, Ruixiao; Liu, Mengxian; Liu, Jiayi; Huang, Xiaoqing; Yuan, Xiang-Ai; Liu, Zhe; Dalton transactions (Cambridge, England : 2003) 53 (2024) 552–563; doi:10.1039/d3dt02879h

data_7714542
_publ_section_title
;
 The anticancer application of half-sandwich iridium(III)
 ferrocene-thiosemicarbazide Schiff base complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              552
_journal_page_last               563
_journal_paper_doi               10.1039/d3dt02879h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C57 H64 Cl2 F12 Fe2 Ir2 N6 P2 S2'
_chemical_formula_weight         1754.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-22 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.112(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6402(16)
_cell_length_b                   29.210(4)
_cell_length_c                   20.134(3)
_cell_measurement_temperature    295(2)
_cell_volume                     6844.5(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0293
_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       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    20.352
_exptl_crystal_density_diffrn    3.349
_exptl_crystal_F_000             6105
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.602
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13450
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+30.6132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10867
_reflns_number_total             13450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02879h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
          Adding full bibliography for 7714542.cif.

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Cl0 F Fe Ir N O P S'
_cod_original_formula_weight         373.11
_cod_original_formula_units_Z            37
_cod_original_cell_volume        6844.4(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714542
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.038
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              53036