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_2019572
_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          '[Na (C6 H15 N3 O3)2] I'
_chemical_formula_moiety         'C12 H30 N6 Na O6 +, I-'
_chemical_formula_sum            'C12 H30 I N6 Na O6'
_chemical_formula_weight         504.31
_chemical_name_systematic
'Bis(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^)sodium(I) iodide'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.9637(6)
_cell_length_b                   10.9637(6)
_cell_length_c                   14.3641(8)
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.57
_cell_volume                     1495.28(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker Nonius X8 APEX diffractometer with Kappa CCD 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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3194
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.6345
_exptl_absorpt_correction_T_min  0.3637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         733
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0117
_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^)+(0.0179P)^2^+1.6340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                733
_reflns_number_total             733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3054sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019570--2019572.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2019572
_cod_database_fobs_code          2019572