Synthetic ion transporters can induce apoptosis by facilitating chloride anion transport into cells
Sung-Kyun Ko; Sung Kuk Kim; Andrew Share; Vincent M. Lynch; Jinhong Park; Wan Namkung; Wim Van Rossom; Nathalie Busschaert; Philip A. Gale; Jonathan L. Sessler; Injae Shin; Nature Chemistry 6 (2014) 885–892; doi:10.1038/nchem.2021

data_1551836
_publ_section_title
;
 Synthetic ion transporters can induce apoptosis by facilitating chloride
 anion transport into cells
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              885
_journal_page_last               892
_journal_paper_doi               10.1038/nchem.2021
_journal_volume                  6
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C39 H47 N7 O2, Cs 1+, Cl 1-'
_chemical_formula_sum            'C39 H47 Cl Cs N7 O2'
_chemical_formula_weight         814.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.801(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7780(15)
_cell_length_b                   16.187(2)
_cell_length_c                   10.7730(14)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      2.3
_cell_volume                     1825.2(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42540
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.258
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 2361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.195(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5703
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2021-s2.cif
_cod_data_source_block           1-CsCl
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1551836
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2013-4
_shelx_res_checksum              56722
_shelx_hkl_checksum              94341