The surprisingly elusive crystal structure of sodium metabisulfite
Carter, Kay L.; Siddiquee, Tasneem A.; Murphy, Kristen L.; Bennett, Dennis W.; Acta Crystallographica Section B 60 (2004) 155–162; doi:10.1107/S0108768104003325

data_2102306
_publ_section_title
;
 The surprisingly elusive crystal structure of sodium metabisulfite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              155
_journal_page_last               162
_journal_paper_doi               10.1107/S0108768104003325
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'Na2 O5 S2'
_chemical_formula_sum            'Na2 O5 S2'
_chemical_formula_weight         190.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0600(10)
_cell_length_b                   5.4470(10)
_cell_length_c                   21.560(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      13.05
_cell_measurement_theta_min      4.5
_cell_volume                     1059.4(2)
_computing_cell_refinement       'Bruker Xscans'
_computing_data_collection       'Bruker Xscans'
_computing_data_reduction        'Bruker Xscans'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare A., et al., 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w-2\theta
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4568
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        6.4
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
        Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
        for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
        p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
        A31,146-148) is used with some modification.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_meas      2.35
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'rectangular solid'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+4.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                2004
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0141.cif
_cod_data_source_block           metabi-P21_n
_cod_database_code               2102306