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_2018123
_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 -, 0.11H2 O'
_chemical_formula_moiety         'C6 H15 N2 +, C2 H6 N O4 S2 -, 0.11(H2 O)'
_chemical_formula_sum            'C8 H21.22 N3 O4.11 S2'
_chemical_formula_weight         289.38
_chemical_name_systematic
;
<i>rac</i>-<i>trans</i>-2-aminocyclohexan-1-aminium
di(methanesulfonyl)amide 0.11-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 122.196(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9116(6)
_cell_length_b                   8.84942(10)
_cell_length_c                   17.2357(4)
_cell_measurement_reflns_used    26969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8475
_cell_measurement_theta_min      2.1918
_cell_volume                     2828.2(2)
_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      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59469
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1241
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.271
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0312
_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^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                6813
_reflns_number_total             7844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2018123
_cod_database_fobs_code          2018123