Poly[μ~3~-β-alanine-aqua-μ~4~-sulfato-dilithium]
Sweetlin, M. Daniel; Eapen, Shibu M.; Perumal, S.; Ramalingom, S.; Acta Crystallographica Section E 68 (2012) m206–m207; doi:10.1107/S1600536812002115

data_2233708
_publ_section_title
;
 Poly[\m~3~-\b-alanine-aqua-\m~4~-sulfato-dilithium]
;
_journal_coeditor_code           ZJ2051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_page_last               m207
_journal_paper_doi               10.1107/S1600536812002115
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li2 (S O4) (C3 H7 N O2) (H2 O)]'
_chemical_formula_moiety         'C3 H9 Li2 N O7 S'
_chemical_formula_sum            'C3 H9 Li2 N O7 S'
_chemical_formula_weight         217.05
_chemical_melting_point          457.9
_chemical_name_common            'Beta-alanine lithium sulphate monohydrate'
_chemical_name_systematic
;
Poly[\m~3~-\b-alanine-aqua-\m~4~-sulfato-dilithium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.725(3)
_cell_angle_beta                 82.576(3)
_cell_angle_gamma                89.045(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1093(4)
_cell_length_b                   9.2367(8)
_cell_length_c                   9.6769(8)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.3
_cell_volume                     421.77(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6764
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    Floatation
_exptl_crystal_description       Block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0528P)^2^+0.2641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1899
_reflns_number_total             2045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2051.cif
_cod_data_source_block           I
_cod_database_code               2233708
_cod_database_fobs_code          2233708