Redetermination of 1,3-diammonio-1,2,3-trideoxy-<i>cis</i>-inositol dichloride
Neis, Christian; Merten, Günter J.; Altenhofer, Philipp; Hegetschweiler, Kaspar; Acta Crystallographica Section E 68 (2012) o1411–o1412; doi:10.1107/S1600536812012366

data_2234798
_publ_section_title
;
 Redetermination of 1,3-diammonio-1,2,3-trideoxy-<i>cis</i>-inositol
 dichloride
;
_journal_coeditor_code           SJ5213
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1411
_journal_page_last               o1412
_journal_paper_doi               10.1107/S1600536812012366
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H16 N2 O3 2+, 2Cl -'
_chemical_formula_moiety         'C6 H16 N2 O3 2+, 2(Cl -)'
_chemical_formula_sum            'C6 H16 Cl2 N2 O3'
_chemical_formula_weight         235.11
_chemical_name_common
'All-cis-4,6-diamino-cyclohexane-1,2,3-triol dihydrochloride'
_chemical_name_systematic
;
1,3-diammonio-1,2,3-trideoxy-<i>cis</i>-inositol dichloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7899(4)
_cell_length_b                   10.1254(5)
_cell_length_c                   13.0136(7)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      40.51
_cell_measurement_theta_min      2.55
_cell_volume                     1026.25(9)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEX KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16242
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.151
_refine_ls_abs_structure_details 'Flack (1983), 2093 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0292P)^2^+0.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                4429
_reflns_number_total             4459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234798
_cod_database_fobs_code          2234798