Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol
Neis, Christian; Hegetschweiler, Kaspar; Acta Crystallographica Section C 70 (2014) 396–399; doi:10.1107/S2053229614005038

data_2019445
_publ_section_title
;
 Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of
 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide and
 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol
;
_journal_coeditor_code           KU3125
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              396
_journal_page_last               399
_journal_paper_doi               10.1107/S2053229614005038
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H16 N3 O3 + , I - , C6 H15 N3 O3 , H2 O'
_chemical_formula_moiety         'C6 H16 N3 O3 +, I -, C6 H15 N3 O3, H2 O'
_chemical_formula_sum            'C12 H33 I N6 O7'
_chemical_formula_weight         500.34
_chemical_name_systematic
'1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide--1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol--water (1/1/1)'
_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
_cell_angle_alpha                88.679(2)
_cell_angle_beta                 76.223(2)
_cell_angle_gamma                73.819(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5055(4)
_cell_length_b                   9.9638(4)
_cell_length_c                   11.0646(5)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.43
_cell_measurement_theta_min      2.60
_cell_volume                     976.42(7)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_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      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21776
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0290P)^2^+1.2086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                4077
_reflns_number_total             4257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3125sup1.cf
_cod_data_source_block           I
_cod_database_code               2019445
_cod_database_fobs_code          2019445