Tuning the Solubility of the Ionophores: Glutathione-Mediated Transport of Chloride Ion across the Membranes
Akhtar, Nasim; Pradhan, Nirmalya; Saha, Abhishek; Kumar, Vishnu; Biswas, Oindrila; Dey, Subhasis; Shah, Manisha; Kumar, Sachin; Manna, Debasis; Chemical Communications  (2019) –; doi:10.1039/C9CC04518J

data_7123731
_publ_section_title
;
 Tuning the Solubility of the Ionophores: Glutathione-Mediated Transport
 of Chloride Ion across the Membranes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04518J
_journal_year                    2019
_chemical_formula_moiety         'C27 H48 N6 S6, C16 H36 N, Cl, O'
_chemical_formula_sum            'C43 H84 Cl N7 O S6'
_chemical_formula_weight         942.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                67.517(5)
_cell_angle_beta                 87.324(4)
_cell_angle_gamma                85.158(5)
_cell_formula_units_Z            2
_cell_length_a                   12.8015(8)
_cell_length_b                   13.8204(8)
_cell_length_c                   16.5396(7)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.18
_cell_volume                     2693.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                5708
_reflns_number_total             9485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc04518j2.cif
_cod_data_source_block           exp_5744-na-267-b
_cod_database_code               7123731