<i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylendiammonium [[tetrabromidoantimonate(III)]-μ-bromido] hemihydrate]
Kharrat, Houda; Kamoun, Slaheddine; Michaud, François; Acta Crystallographica Section E 69 (2013) m637–m638; doi:10.1107/S1600536813028894

data_2238897
_publ_section_title
;
 <i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylendiammonium
 [[tetrabromidoantimonate(III)]-\m-bromido] hemihydrate]
;
_journal_coeditor_code           NC2318
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m637
_journal_page_last               m638
_journal_paper_doi               10.1107/S1600536813028894
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H18 N2) [Sb2 Br10], H2 O'
_chemical_formula_moiety         '2(C6 H18 N2 2+), Br10 Sb2 4-, H2 O'
_chemical_formula_sum            'C12 H38 Br10 N4 O Sb2'
_chemical_formula_weight         1297.06
_chemical_name_systematic
;<i>catena</i>-Poly[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylendiammonium [[tetrabromidoantimonate(III)]-\m-bromido]
hemihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0860(4)
_cell_length_b                   19.1755(4)
_cell_length_c                   19.4619(4)
_cell_measurement_temperature    298(2)
_cell_volume                     6749.5(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65748
_diffrn_reflns_theta_full        31.61
_diffrn_reflns_theta_max         31.61
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    13.454
_exptl_absorpt_correction_T_max  0.078
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prismatic, axis [1 0 0]'
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         10770
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+2.8328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                5721
_reflns_number_total             10770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2318.cif
_cod_data_source_block           I
_cod_database_code               2238897