A Cancer-Selective Zinc Ionophore Inspired by the Natural Product Naamidine A.
Vaden, Rachel M.; Guillen, Katrin P.; Salvant, Justin M.; Santiago, Celine B.; Gibbons, Joseph B.; Pathi, Satya S.; Arunachalam, Sasi; Sigman, Matthew S.; Looper, Ryan E.; Welm, Bryan E.; ACS chemical biology 14 (2019) 106–117; doi:10.1021/acschembio.8b00977

data_4515456
_publ_section_title
;
 A Cancer-Selective Zinc Ionophore Inspired by the Natural Product
 Naamidine A.
;
_journal_issue                   1
_journal_name_full               'ACS chemical biology'
_journal_page_first              106
_journal_page_last               117
_journal_paper_doi               10.1021/acschembio.8b00977
_journal_volume                  14
_journal_year                    2019
_chemical_formula_moiety         'C50 H42 F2 N6 O4 Zn'
_chemical_formula_sum            'C50 H42 F2 N6 O4 Zn'
_chemical_formula_weight         894.26
_chemical_name_common            rl021
_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
_cell_angle_alpha                77.346(7)
_cell_angle_beta                 86.013(8)
_cell_angle_gamma                76.532(7)
_cell_formula_units_Z            2
_cell_length_a                   12.4957(18)
_cell_length_b                   12.6240(17)
_cell_length_c                   14.069(2)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.8075
_cell_measurement_theta_min      2.3384
_cell_volume                     2105.5(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
'ORTEP-3 (L. J. Farrugia, J. Appl. Cryst. (2012),45, 849-854.)'
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38341
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0498P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                7718
_reflns_number_total             10040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cb8b00977_si_002.cif
_cod_data_source_block           I
_cod_database_code               4515456
_shelx_res_checksum              86812
_shelx_hkl_checksum              72024