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_1516770
_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         'C16 H12 N2 S2, C2 H6 O S'
_chemical_formula_sum            'C18 H18 N2 O S3'
_chemical_formula_weight         374.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.8830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.04880(10)
_cell_length_b                   11.62330(10)
_cell_length_c                   19.21040(10)
_cell_measurement_reflns_used    19292
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1820
_cell_measurement_theta_min      4.4250
_cell_volume                     1796.99(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.402
_diffrn_reflns_theta_min         4.446
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0296
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3519
_reflns_number_total             3762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01629g2.cif
_cod_data_source_block           kaj13pt12
_cod_depositor_comments
'Adding full bibliography for 1516768--1516771.cif.'
_cod_database_code               1516770
_shelxl_version_number           2013-3
_shelx_res_checksum              91960