An anisaldehyde sodium bisulfite derivative: poly[[μ~4~-(hydroxy)(4-methoxyphenyl)methanesulfonato]sodium]
Díaz de Vivar, M. Enriqueta; Baggio, Sergio; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 52–55; doi:10.1107/S0108270112047774

data_2018734
_publ_section_title
;
 An anisaldehyde sodium bisulfite derivative:
 poly[[\m~4~-(hydroxy)(4-methoxyphenyl)methanesulfonato]sodium]
;
_journal_coeditor_code           EG3104
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              52
_journal_page_last               55
_journal_paper_doi               10.1107/S0108270112047774
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na (C8 H9 O5 S)]'
_chemical_formula_moiety         'C8 H9 Na O5 S'
_chemical_formula_sum            'C8 H9 Na O5 S'
_chemical_formula_weight         240.20
_chemical_name_systematic
;
Poly[[\m~4~-(hydroxy)(4-methoxyphenyl)methanesulfonato]sodium]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.365(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.649(3)
_cell_length_b                   6.0854(10)
_cell_length_c                   9.8244(16)
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.12
_cell_volume                     975.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0505
_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^)+0.0255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                1553
_reflns_number_total             2152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018734
_cod_database_fobs_code          2018734