Poly[[μ-1,4-anhydroerythritolato-di-μ-aqua-sodium(I)] monohydrate]
Kerscher, Tobias; Zeller, Patrick; Mayer, Peter; Klüfers, Peter; Acta Crystallographica Section E 64 (2008) m1637–; doi:10.1107/S1600536808039640

data_2220160
_publ_section_title
;
 Poly[[\m-1,4-anhydroerythritolato-di-\m-aqua-sodium(I)] monohydrate]
;
_journal_coeditor_code           FI2067
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1637
_journal_paper_doi               10.1107/S1600536808039640
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na (C4 H7 O3) (H2 O)2], H2 O1'
_chemical_formula_moiety         'C4 H11 Na O5, H2 O1'
_chemical_formula_sum            'C4 H13 Na O6'
_chemical_formula_weight         180.13
_chemical_name_common            'Sodium 1,4 anhydroerythritolate'
_chemical_name_systematic
;
Poly[[\m-1,4-anhydroerythritolato-di-\m-aqua-sodium(I)] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.678(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.155(6)
_cell_length_b                   6.0900(16)
_cell_length_c                   14.543(5)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.4990
_cell_measurement_theta_min      3.7738
_cell_volume                     1623.1(9)
_computing_cell_refinement       'CrysAlis RED Oxford Diffraction (2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED Oxford Diffraction (2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Diffraction KappaCCD'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6310
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                1088
_reflns_number_total             1699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fi2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220160
_cod_database_fobs_code          2220160