Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol (taci)
Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar; Acta Crystallographica Section C 70 (2014) 632–637; doi:10.1107/S2053229614011036

data_2019571
_publ_section_title
;
 Formation of lithium, sodium and potassium complexes with
 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol (taci)
;
_journal_coeditor_code           CU3054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              632
_journal_page_last               637
_journal_paper_doi               10.1107/S2053229614011036
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li (C6 H16 N3 O3) (C6 H15 N3 O3)] I2 , 2H2 O'
_chemical_formula_moiety         'C12 H31 Li N6 O6 2+, 2(I -), 2(H2 O)'
_chemical_formula_sum            'C12 H35 I2 Li N6 O8'
_chemical_formula_weight         652.20
_chemical_name_systematic
;(1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol-\k^3^<i>O</i>^2^,<i>O</i>^4^,<i>O</i>^6^)(1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol-\k^3^<i>O</i>^2^,<i>O</i>^4^,<i>O</i>^6^)lithium(I)
diiodide dihydrate
;
_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                68.739(8)
_cell_angle_beta                 76.082(10)
_cell_angle_gamma                77.494(8)
_cell_formula_units_Z            1
_cell_length_a                   7.1327(18)
_cell_length_b                   9.309(2)
_cell_length_c                   9.378(2)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.68
_cell_measurement_theta_min      2.37
_cell_volume                     557.5(2)
_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 Nonius X8 APEX diffractometer with KappaCCD area detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12643
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.5112
_exptl_absorpt_correction_T_min  0.3063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.5599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2424
_reflns_number_total             2430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3054sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2019570--2019572.cif.'
_cod_database_code               2019571
_cod_database_fobs_code          2019571