Diacetamidinium sulfate
Jalový, Zdeněk; R°užička, Aleš; Acta Crystallographica Section E 66 (2010) o3346–o3347; doi:10.1107/S1600536810049160

data_2228528
_publ_section_title
;
 Diacetamidinium sulfate
;
_journal_coeditor_code           RK2242
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3346
_journal_page_last               o3347
_journal_paper_doi               10.1107/S1600536810049160
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C2 H7 N2 +, O4 S 2-'
_chemical_formula_moiety         '2(C2 H7 N2 +), O4 S 2-'
_chemical_formula_sum            'C4 H14 N4 O4 S'
_chemical_formula_weight         214.26
_chemical_melting_point_gt       483
_chemical_melting_point_lt       485
_chemical_name_common            'Acetamidinium sulfate'
_chemical_name_systematic
;
Diacetamidinium sulfate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.199(4)
_cell_angle_beta                 105.905(3)
_cell_angle_gamma                105.615(4)
_cell_formula_units_Z            4
_cell_length_a                   8.0961(3)
_cell_length_b                   11.1668(4)
_cell_length_c                   11.8821(6)
_cell_measurement_reflns_used    20921
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     975.63(8)
_computing_cell_refinement
;
<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor,
1997)
;
_computing_data_collection
;
<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor,
1997)
;
_computing_data_reduction
;
<i>COLLECT</i> (Hooft, 1998) and <i>DENZO</i> (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f-- and \w--scans to fill the Ewald sphere'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20866
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.6492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                3623
_reflns_number_total             4459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2242.cif
_cod_data_source_block           I
_cod_database_code               2228528
_cod_database_fobs_code          2228528