Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
Brozdowska, Agnieszka; Chojnacki, Jarosław; Acta Crystallographica Section B 73 (2017) 507–518; doi:10.1107/S2052520617004802

data_2108120
_publ_section_title
;
 Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and
 self-organization of selected solid diaminium thiosulfates
;
_journal_coeditor_code           EB5057
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              507
_journal_page_last               518
_journal_paper_doi               10.1107/S2052520617004802
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C4  H14  N2 2+,  O3  S2 2-'
_chemical_formula_sum            'C4 H14 N2 O3 S2'
_chemical_formula_weight         202.29
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.623(7)
_cell_angle_beta                 82.681(7)
_cell_angle_gamma                84.207(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0538(5)
_cell_length_b                   8.5273(6)
_cell_length_c                   9.3869(8)
_cell_measurement_reflns_used    1508
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.4398
_cell_measurement_theta_min      2.4903
_cell_volume                     460.05(7)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'KUMA KM4CCD, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.0795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                1416
_reflns_number_total             1786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5057sup1.cif
_cod_data_source_block           Comp_3
_cod_database_code               2108120
_cod_database_fobs_code          2108120
_shelx_hkl_checksum              62074
_shelx_res_checksum              9522
_shelxl_version_number           2.014