Dithiobis(formamidinium) bis(hydrogen sulfate)
Zouihri, Hafid; El Korchi, Khadija; Yamni, Khalid; Tijani, Najib; IUCrData 3 (2018) x181540–; doi:10.1107/S2414314618015407

data_1550276
_publ_section_title
;
 Dithiobis(formamidinium) bis(hydrogen sulfate)
;
_journal_coeditor_code           BT4077
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181540
_journal_paper_doi               10.1107/S2414314618015407
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C2 H8 N4 S2 2+, 2H O4 S -'
_chemical_formula_moiety         'C2 H8 N4 S2 2+, 2(H O4 S -)'
_chemical_formula_sum            'C2 H10 N4 O8 S4'
_chemical_formula_weight         346.38
_chemical_name_systematic
;
Dithiobis(formamidinium) bis(hydrogen sulfate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.521(2)
_cell_angle_beta                 96.067(2)
_cell_angle_gamma                95.618(2)
_cell_formula_units_Z            2
_cell_length_a                   5.1371(2)
_cell_length_b                   9.5237(4)
_cell_length_c                   12.9884(6)
_cell_measurement_reflns_used    278
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      1.2
_cell_volume                     600.32(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker X8 APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14082
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.165
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.7302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2625
_reflns_number_total             2892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4077sup1.cif
_cod_data_source_block           I
_cod_database_code               1550276
_cod_database_fobs_code          1550276
_shelx_hkl_checksum              14402
_shelx_res_checksum              19467