Polysulfonylamines. CXCI. The `almost' polymorphs <i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium di(methanesulfonyl)azanide and its 0.11-hydrate
Wölper, Christoph; Anwar, Naveed; Gulzar, Naeem; Jones, Peter G.; Blaschette, Armand; Acta Crystallographica Section C 67 (2011) o249–o254; doi:10.1107/S0108270111020816

data_2018124
_publ_section_title
;
 Polysulfonylamines. CXCI. The `almost' polymorphs
 <i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium
 di(methanesulfonyl)azanide and its 0.11-hydrate
;
_journal_coeditor_code           EG3071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o249
_journal_page_last               o254
_journal_paper_doi               10.1107/S0108270111020816
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H15 N2 +, C2 H6 N O4 S2 -'
_chemical_formula_moiety         'C6 H15 N2 +, C2 H6 N O4 S2 -'
_chemical_formula_sum            'C8 H21 N3 O4 S2'
_chemical_formula_weight         287.40
_chemical_name_systematic
;
<i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium
di(methanesulfonyl)amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.455(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7958(3)
_cell_length_b                   8.5522(2)
_cell_length_c                   16.0779(4)
_cell_measurement_reflns_used    23572
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.6987
_cell_measurement_theta_min      2.1631
_cell_volume                     1291.77(6)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39527
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3110
_reflns_number_total             3620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3071.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018124
_cod_database_fobs_code          2018124