<i>catena</i>-Poly[[aquasodium(I)]-μ-[2,2'-(disulfanediyl)bis(pyridine <i>N</i>-oxide)]-μ-(pyridine-2-thiolato 1-oxide)]
Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Devadasan, J. Jebaraj; Murugesan, R.; Schollmeyer, Dieter; Acta Crystallographica Section E 66 (2010) m142–m143; doi:10.1107/S1600536810000073

data_2224868
_publ_section_title
;
 <i>catena</i>-Poly[[aquasodium(I)]-\m-[2,2'-(disulfanediyl)bis(pyridine
 <i>N</i>-oxide)]-\m-(pyridine-2-thiolato 1-oxide)]
;
_journal_coeditor_code           BT5158
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m142
_journal_page_last               m143
_journal_paper_doi               10.1107/S1600536810000073
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C5 H4 N O S) (C10 H8 N2 O2 S2) (H2 O)]'
_chemical_formula_sum            'C15 H14 N3 Na O4 S3'
_chemical_formula_weight         419.46
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquasodium]-\m-[2,2'-(disulfanediyl)bis(pyridine
<i>N</i>-oxide)]-\m-(pyridine-2-thiolato 1-oxide)]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   calc
_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            8
_cell_length_a                   24.829(2)
_cell_length_b                   7.3290(7)
_cell_length_c                   19.1378(17)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.7
_cell_volume                     3482.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008b) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38861
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.7822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details 'Flack (1983), 4068 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max_lt       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^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0680
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                6205
_reflns_number_total             8403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5158.cif
_cod_data_source_block           I
_cod_database_code               2224868
_cod_database_fobs_code          2224868