Crystal structure of a one-dimensional coordination polymer of tin(IV) bromide with 1,4-dithiane
Reuter, Hans; Röwekamp-Krugley, Natalia; Imwalle, Marius; Keil, Simona; Reichelt, Martin; Acta Crystallographica Section E 71 (2015) m267–m268; doi:10.1107/S2056989015023932

data_2241493
_publ_section_title
;
 Crystal structure of a one-dimensional coordination polymer of tin(IV)
 bromide with 1,4-dithiane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m267
_journal_page_last               m268
_journal_paper_doi               10.1107/S2056989015023932
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Sn Br4 (C4 H8 S2)]'
_chemical_formula_moiety         'C4 H8 Br4 S2 Sn'
_chemical_formula_sum            'C4 H8 Br4 S2 Sn'
_chemical_formula_weight         558.55
_chemical_name_systematic
<i>catena</i>-Poly[[tetrabromidotin(IV)]-\m-1,4-dithiane-\k^2^<i>S</i>:<i>S</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.144(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1033(4)
_cell_length_b                   12.0526(8)
_cell_length_c                   7.4032(5)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.38
_cell_volume                     587.06(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22217
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.381
_exptl_absorpt_coefficient_mu    16.089
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.160
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.456
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0043P)^2^+0.5753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                1339
_reflns_number_total             1426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nr2064sup1.cif
_cod_data_source_block           I
_cod_database_code               2241493
_shelx_estimated_absorpt_t_min   0.182
_shelx_estimated_absorpt_t_max   0.450
_shelx_hkl_checksum              77275
_shelx_res_checksum              24415
_cod_database_fobs_code 2241493