Quinoline-based tetrazolium prochelators: formazan release, iron sequestration, and antiproliferative efficacy in cancer cells.
Sung, Yu-Shien; Tomat, Elisa; Chemical communications (Cambridge, England) 60 (2024) 6150–6153; doi:10.1039/d4cc01523a

data_7133103
_publ_section_title
;
 Quinoline-based tetrazolium prochelators: formazan release, iron
 sequestration, and antiproliferative efficacy in cancer cells.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6150
_journal_page_last               6153
_journal_paper_doi               10.1039/d4cc01523a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C44 H32 Fe N10'
_chemical_formula_sum            'C44 H32 Fe N10'
_chemical_formula_weight         756.64
_chemical_name_systematic        Fe(QF--H)2
_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   geom
_audit_creation_date             2024-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.653(3)
_cell_angle_beta                 83.058(4)
_cell_angle_gamma                85.688(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8316(11)
_cell_length_b                   10.5680(10)
_cell_length_c                   17.2201(18)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.346
_cell_measurement_theta_min      2.882
_cell_volume                     1754.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.8395.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'DCM and pentane'
_exptl_crystal_recrystallization_method 'solvent diffusion'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.070
_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     496
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0399P)^2^+1.9088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5671
_reflns_number_total             7161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01523a2.cif
_cod_data_source_block           mo_fe(qf-h)2
_cod_depositor_comments          'Adding full bibliography for 7133103.cif.'
_cod_database_code               7133103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C9B(H9B), C10B(H10B), C15A(H15A), C19A(H19A), C16A(H16A),
 C18A(H18A), C20B(H20B), C18B(H18B), C13A(H13A), C21B(H21B), C11A(H11A),
 C6A(H6A), C2B(H2B), C3A(H3A), C3B(H3B), C20A(H20A), C9A(H9A), C10A(H10A),
 C4A(H4A), C15B(H15B), C21A(H21A), C11B(H11B), C16B(H16B), C12A(H12A), C5A(H5A),
  C6B(H6B), C19B(H19B), C5B(H5B), C12B(H12B), C4B(H4B), C13B(H13B)
;
_shelx_res_checksum              18975
_shelx_hkl_checksum              37378
_olex2_submission_special_instructions 'No special instructions were received'