Crystal structure of a new hybrid antimony‒halide-based compound for possible non-linear optical applications
Ben Rhaiem, Tarek; Boughzala, Habib; Acta Crystallographica Section E 71 (2015) 498–501; doi:10.1107/S2056989015007379

data_2240628
_publ_section_title
;
 Crystal structure of a new hybrid antimony--halide-based compound for
 possible non-linear optical applications
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              498
_journal_page_last               501
_journal_paper_doi               10.1107/S2056989015007379
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C6 H14 N2)2 [Sb2 Cl10], H2 O'
_chemical_formula_moiety         '2 (C6 H14 N2 +),  Sb2 Cl10 2-, H2 O'
_chemical_formula_sum            'C12 H30 Cl10 N4 O Sb2'
_chemical_formula_weight         844.40
_chemical_melting_point          594
_chemical_name_systematic
;
<i>catena</i>-poly[[[bis(1,4-diazoniabicyclo[2.2.2]octane)
[tetraachloridoantimonate(III)]-\m-chlorido-[tetrachloridoantimonate(III)]-\m-chlorido]] monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.122(3)
_cell_length_b                   8.4029(10)
_cell_length_c                   11.358(2)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.4
_cell_volume                     2779.4(7)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7000
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  0.5545
_exptl_absorpt_correction_T_min  0.3578
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.621
_refine_ls_abs_structure_details
;
Flack (1983), 66 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00168(12)
_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   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+2.3277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2988
_reflns_number_total             3492
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2091sup1.cf
_cod_data_source_block           I
_cod_database_code               2240628
_cod_database_fobs_code          2240628