Streptidinium sulfate monohydrate
Leśniewska, Barbara; Jebors, Said; Coleman, Anthony W.; Suwińska, Kinga; Acta Crystallographica Section C 65 (2009) o290–o292; doi:10.1107/S0108270109015650

data_2017131
_publ_section_title
;
 Streptidinium sulfate monohydrate
;
_journal_coeditor_code           GD3283
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o290
_journal_page_last               o292
_journal_paper_doi               10.1107/S0108270109015650
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H20 N6 O4 2+ , S1 O4 2- , H2 O'
_chemical_formula_moiety         'C8 H20 N6 O4 2+ , O4 S 2- , H2 O'
_chemical_formula_sum            'C8 H22 N6 O9 S'
_chemical_formula_weight         378.38
_chemical_name_common            'Streptidinium sulfate monohydrate'
_chemical_name_systematic
;
{[(1<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>)-2,4,5,6-tetrahydroxycyclohexane-
1,3-diyl]diimino}bis(aminomethaniminium) sulfate monohydrate
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.1105(5)
_cell_length_b                   9.1105(5)
_cell_length_c                   16.2506(7)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1168.11(10)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor 1997) and SCALEPACK (Otwinowski & Minor
1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'ORTEP-3 (Burnett & Johnson,1996)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4125
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal pyramid'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.586
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+2.4698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2547
_reflns_number_total             2645
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gd3283.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1168.10(10)
_cod_database_code               2017131
_cod_database_fobs_code          2017131