Small neutral molecular carriers for selective carboxylate transport
Cally J. E. Haynes; Stuart N. Berry; Joachim Garric; Julie Herniman; Jennifer R. Hiscock; Isabelle L. Kirby; Mark E. Light; Gregory Perkes; Philip A. Gale; Chem.Commun. 49 (2013) 246–; doi:10.1039/c2cc37468d

data_7108729
_publ_section_title
;
 Small neutral molecular carriers for selective carboxylate transport
;
_journal_name_full               Chem.Commun.
_journal_page_first              246
_journal_paper_doi               10.1039/c2cc37468d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C15 H21 N3 S, C16 H36 N, C3 H5 O3'
_chemical_formula_sum            'C34 H62 N4 O3 S'
_chemical_formula_weight         606.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                105.39(7)
_cell_angle_beta                 100.24(5)
_cell_angle_gamma                108.83(5)
_cell_formula_units_Z            2
_cell_length_a                   8.813(5)
_cell_length_b                   13.538(6)
_cell_length_c                   17.461(10)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      3.0
_cell_volume                     1820(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12881
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+7.3269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3303
_reflns_number_gt                4237
_reflns_number_total             6369
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37468d.txt
_cod_data_source_block           shelxa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108729