Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide]
Reiss, Guido J.; Hegetschweiler, Kaspar; Acta Crystallographica Section E 69 (2013) m185–m186; doi:10.1107/S1600536813005618

data_2237729
_publ_section_title
;
 Poly[[(\m~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium]
 bromide]
;
_journal_coeditor_code           WM2727
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m185
_journal_page_last               m186
_journal_paper_doi               10.1107/S1600536813005618
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na (C6 H15 N3 O3)] Br'
_chemical_formula_moiety         'C6 H15 N3 Na O3, Br'
_chemical_formula_sum            'C6 H15 Br N3 Na O3'
_chemical_formula_weight         280.10
_chemical_name_systematic
;
Poly[[(\m~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide]
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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            2
_cell_length_a                   8.0491(10)
_cell_length_b                   8.0491(10)
_cell_length_c                   8.8953(18)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      6.6
_cell_volume                     499.10(13)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction
'XSCANS (Siemens, 1994) and XPREP (Bruker, 2008)'
_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      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'omega scan'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3954
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.1007
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'(<i>XPREP</i>; Bruker, 2008) using indexed faces'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.552
_refine_ls_abs_structure_details 'Flack (1983), 340 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0150P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                682
_reflns_number_total             690
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2727.cif
_cod_data_source_block           I
_cod_database_code               2237729
_cod_database_fobs_code          2237729