#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:54:36 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108120
loop_
_publ_author_name
'Brozdowska, Agnieszka'
'Chojnacki, Jarosław'
_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
_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   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       'ω 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/[σ²(Fo²)+(0.0448P)²+1.0795P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            eb5057sup1.cif
_cod_data_source_block           Comp_3
_cod_database_code               2108120
_shelxl_version_number           2.014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
S S1 0.19150(15) 0.58523(11) 0.21277(10) 0.0172(3) Uani d 1
S S2 -0.04846(16) 0.73096(12) 0.28715(11) 0.0212(3) Uani d 1
O O1 0.2464(4) 0.6464(3) 0.0488(3) 0.0226(6) Uani d 1
O O2 0.3934(4) 0.5821(3) 0.2891(3) 0.0200(6) Uani d 1
O O3 0.1141(5) 0.4167(3) 0.2488(3) 0.0263(7) Uani d 1
N N1 0.7111(6) 0.3423(4) 0.4243(4) 0.0192(7) Uani d 1
N N2 0.2882(5) 0.2887(4) 0.0020(4) 0.0184(7) Uani d 1
C C1 0.4968(6) 0.0908(4) 0.4985(4) 0.0193(8) Uani d 1
H H1A 0.3707 0.1515 0.4442 0.023 Uiso calc 1
H H1B 0.4714 0.1007 0.6019 0.023 Uiso calc 1
C C2 0.7139(7) 0.1667(4) 0.4227(4) 0.0225(9) Uani d 1
H H2A 0.8405 0.1035 0.4748 0.027 Uiso calc 1
H H2B 0.7366 0.1602 0.3182 0.027 Uiso calc 1
C C3 0.4747(6) 0.0068(4) 0.0796(4) 0.0180(8) Uani d 1
H H3A 0.6042 0.0501 0.107 0.022 Uiso calc 1
H H3B 0.455 -0.104 0.1479 0.022 Uiso calc 1
C C4 0.2660(6) 0.1176(4) 0.1023(4) 0.0206(8) Uani d 1
H H4A 0.1341 0.0718 0.0805 0.025 Uiso calc 1
H H4B 0.2423 0.121 0.2077 0.025 Uiso calc 1
H H2N 0.430(4) 0.320(4) -0.010(4) 0.012(9) Uiso d 1
H H2Q 0.196(6) 0.354(5) 0.050(4) 0.026(11) Uiso d 1
H H1N 0.598(6) 0.407(5) 0.378(5) 0.034(12) Uiso d 1
H H1M 0.681(9) 0.351(6) 0.519(3) 0.053(16) Uiso d 1
H H2M 0.258(9) 0.304(7) -0.094(4) 0.070(19) Uiso d 1
H H1Q 0.848(5) 0.379(6) 0.384(5) 0.047(15) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 S1 O2 . . 109.55(15)
O1 S1 O3 . . 108.95(16)
O2 S1 O3 . . 109.82(16)
O1 S1 S2 . . 111.03(11)
O2 S1 S2 . . 108.18(11)
O3 S1 S2 . . 109.30(12)
C2 N1 H1N . . 114(3)
C2 N1 H1M . . 110(3)
H1N N1 H1M . . 102(4)
C2 N1 H1Q . . 107(3)
H1N N1 H1Q . . 112(4)
H1M N1 H1Q . . 111(4)
C4 N2 H2N . . 112(2)
C4 N2 H2Q . . 105(3)
H2N N2 H2Q . . 109(3)
C4 N2 H2M . . 116(4)
H2N N2 H2M . . 103(4)
H2Q N2 H2M . . 112(4)
C2 C1 C1 . 2_656 111.5(4)
C2 C1 H1A . . 109.3
C1 C1 H1A 2_656 . 109.3
C2 C1 H1B . . 109.3
C1 C1 H1B 2_656 . 109.3
H1A C1 H1B . . 108
N1 C2 C1 . . 111.6(3)
N1 C2 H2A . . 109.3
C1 C2 H2A . . 109.3
N1 C2 H2B . . 109.3
C1 C2 H2B . . 109.3
H2A C2 H2B . . 108
C3 C3 C4 2_655 . 113.5(4)
C3 C3 H3A 2_655 . 108.9
C4 C3 H3A . . 108.9
C3 C3 H3B 2_655 . 108.9
C4 C3 H3B . . 108.9
H3A C3 H3B . . 107.7
N2 C4 C3 . . 111.1(3)
N2 C4 H4A . . 109.4
C3 C4 H4A . . 109.4
N2 C4 H4B . . 109.4
C3 C4 H4B . . 109.4
H4A C4 H4B . . 108
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 O1 . 1.485(3)
S1 O2 . 1.487(3)
S1 O3 . 1.491(3)
S1 S2 . 2.0021(13)
N1 C2 . 1.500(5)
N1 H1N . 0.91(3)
N1 H1M . 0.91(3)
N1 H1Q . 0.91(3)
N2 C4 . 1.505(5)
N2 H2N . 0.91(2)
N2 H2Q . 0.91(2)
N2 H2M . 0.91(3)
C1 C2 . 1.525(5)
C1 C1 2_656 1.537(7)
C1 H1A . 0.99
C1 H1B . 0.99
C2 H2A . 0.99
C2 H2B . 0.99
C3 C3 2_655 1.522(7)
C3 C4 . 1.529(5)
C3 H3A . 0.99
C3 H3B . 0.99
C4 H4A . 0.99
C4 H4B . 0.99
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N O2 . 0.91(3) 1.91(3) 2.803(4) 167(4)
N1 H1M O2 2_666 0.91(3) 2.02(3) 2.918(4) 169(5)
N1 H1Q O3 1_655 0.91(3) 1.91(3) 2.787(4) 160(5)
N2 H2N O1 2_665 0.91(2) 1.98(3) 2.880(4) 170(3)
N2 H2Q O3 . 0.91(2) 2.07(3) 2.870(4) 145(3)
N2 H2Q O1 . 0.91(2) 2.54(4) 3.183(4) 128(3)
N2 H2M S2 2_565 0.91(3) 2.44(3) 3.288(3) 155(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C1 C1 C2 N1 2_656 -178.0(4)
C3 C3 C4 N2 2_655 -59.2(5)

_cod_database_fobs_code 2108120
