Three salts from the reactions of cysteamine and cystamine with <small>L</small>-(+)-tartaric acid
Benylles, Amina; Cairns, Donald; Cox, Philip J.; Kay, Graeme; Acta Crystallographica Section C 69 (2013) 658–664; doi:10.1107/S0108270113012377

data_2019024
_publ_section_title
;
 Three salts from the reactions of cysteamine and cystamine with
 <small>L</small>-(+)-tartaric acid
;
_journal_coeditor_code           YP3029
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              658
_journal_page_last               664
_journal_paper_doi               10.1107/S0108270113012377
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C4 H14 N2 S2 2+ , 2C4 H5 O6 - , 2H2 O'
_chemical_formula_moiety         'C4 H14 N2 S2 2+, 2(C4 H5 O6 -), 2(H2 O)'
_chemical_formula_sum            'C12 H28 N2 O14 S2'
_chemical_formula_weight         488.48
_chemical_name_systematic
;
Cystamine bis[tartrate(1-)] dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3425(5)
_cell_length_b                   10.5227(8)
_cell_length_c                   26.983(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2084.8(3)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009), publCIF
(Westrip, 2010) and
WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12189
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.3633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.394
_refine_ls_abs_structure_details 'Flack, (1983), 1396 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2471
_reflns_number_total             3527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3029.cif
_cod_data_source_block           III
_cod_database_code               2019024
_cod_database_fobs_code          2019024