A redetermination of the structure of poly[[μ~4~-(<i>R</i>)-2-ammonio-3-sulfonatopropanoato]aquasodium], originally reported as poly[[μ~7~-<small>L</small>-cysteato(2{-})]disodium]
Brown, I. David; Acta Crystallographica Section E 68 (2012) m393–; doi:10.1107/S1600536812009683

data_2234395
_publ_section_title
;
 A redetermination of the structure of
 poly[[\m~4~-(<i>R</i>)-2-ammonio-3-sulfonatopropanoato]aquasodium],
 originally reported as
 poly[[\m~7~-<small>L</small>-cysteato(2{-})]disodium]
;
_journal_coeditor_code           SJ5205
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m393
_journal_paper_doi               10.1107/S1600536812009683
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na (C3 H6 N O5 S) (H2 O)]'
_chemical_formula_moiety         'Na +, C3 H6 N O5 S -, H2 O'
_chemical_formula_sum            'C3 H8 N Na O6 S'
_chemical_formula_weight         209.15
_chemical_name_common
;
sodium (<i>R</i>)-2-ammonio-3-sulfonatopropanoate monohydrate
;
_chemical_name_systematic
;
poly[[\m~4~-(<i>R</i>)-2-ammonio-3-sulfonatopropanoato]aquasodium]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7574(12)
_cell_length_b                   11.875(2)
_cell_length_c                   11.691(3)
_cell_measurement_reflns_used    7309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     755.1(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'coordinates taken from the previous refinement (Liu, 2011)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX-Mini CCD'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7845
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          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^)+(0.0337P)^2^+0.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1463
_reflns_number_total             1740
_reflns_threshold_expression     I>2\S(I)
_cod_data_source_file            sj5205.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234395
_cod_database_fobs_code          2234395