<i>catena</i>-Poly[[bromidosodium(I)]-bis(μ-dimethyl sulfoxide-κ^2^<i>O</i>:<i>O</i>)]
Bu, Tian-Jia; Li, Bao; Ye, Ling; Wu, Li-Xin; Acta Crystallographica Section E 63 (2007) m1807–m1807; doi:10.1107/S1600536807026402

data_2214133
_publ_section_title
;
 <i>catena</i>-Poly[[bromidosodium(I)]-bis(\m-dimethyl
 sulfoxide-\k^2^<i>O</i>:<i>O</i>)]
;
_journal_coeditor_code           CV2251
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1807
_journal_page_last               m1807
_journal_paper_doi               10.1107/S1600536807026402
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na Br (C2 H6 O S)2]'
_chemical_formula_moiety         'C4 H12 Br Na O2 S2'
_chemical_formula_sum            'C4 H12 Br Na O2 S2'
_chemical_formula_weight         259.16
_chemical_name_systematic
;
catena-Poly[[bromidosodium(I)]-bis(\m-dimethyl sulfoxide-\k^2^O:O)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.046(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.433(3)
_cell_length_b                   9.969(4)
_cell_length_c                   16.430(6)
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.35
_cell_volume                     1051.0(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10170
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0286P)^2^+0.2048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1772
_reflns_number_total             2401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2251.cif
_cod_data_source_block           I
_cod_original_cell_volume        1051.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214133
_cod_database_fobs_code          2214133