Thiosquaramides: pH switchable anion transporters
Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.; Chemical Science 5 (2014) 3617–; doi:10.1039/C4SC01629G

data_1516769
_publ_section_title
;
 Thiosquaramides: pH switchable anion transporters
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3617
_journal_paper_doi               10.1039/C4SC01629G
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C32 H44 N2 O2, C2 H6 O S'
_chemical_formula_sum            'C34 H50 N2 O3 S'
_chemical_formula_weight         566.82
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmao
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.871(2)
_cell_angle_beta                 113.774(2)
_cell_angle_gamma                96.730(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0175(6)
_cell_length_b                   12.8086(7)
_cell_length_c                   12.9025(7)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.25
_cell_volume                     1648.39(16)
_computing_cell_refinement       'Bruker SAINT v8.32B'
_computing_data_collection       'Bruker APEX-II v2013-10.0'
_computing_data_reduction        'Bruker SAINT v8.32B'
_computing_molecular_graphics    'Bruker XP'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       tablet
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0475P)^2^+0.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5709
_reflns_number_total             8308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01629g2.cif
_cod_data_source_block           epgs1
_cod_depositor_comments
'Adding full bibliography for 1516768--1516771.cif.'
_cod_database_code               1516769
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014-3
_shelx_res_checksum              45167