Poly[μ-2,3-dihydroxypropan-1-olato-sodium]
Schatte, Gabriele; Shen, Jianheng; Reaney, Martin; Sammynaiken, Ramaswami; Acta Crystallographica Section E 66 (2010) m634–m635; doi:10.1107/S1600536810016077

data_2226304
_publ_section_title
;
 Poly[\m-2,3-dihydroxypropan-1-olato-sodium]
;
_journal_coeditor_code           TK2652
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m634
_journal_page_last               m635
_journal_paper_doi               10.1107/S1600536810016077
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C3 H7 O3)]'
_chemical_formula_moiety         'C3 H7 Na O3'
_chemical_formula_sum            'C3 H7 Na O3'
_chemical_formula_weight         114.08
_chemical_name_systematic
;
Poly[\m-2,3-dihydroxypropan-1-olato-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                 100.113(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1117(4)
_cell_length_b                   6.1559(3)
_cell_length_c                   9.4882(5)
_cell_measurement_pressure       100
_cell_measurement_reflns_used    1052
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     466.43(4)
_computing_cell_refinement
;
<i>DENZO/SCALEPACK</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1998)
;
_computing_data_reduction
;
<i>DENZO/SCALEPACK</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>CAMERON</i> (Watkin <i>et al.</i>,  1993) and
<i>ORTEP</i> (in <i>SHELXTL-NT</i>; Sheldrick, 2008)
;
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
<i>SIR97</i> (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD four-circle'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            1963
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0234P)^2^+0.217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                953
_reflns_number_total             1058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2652.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226304
_cod_database_fobs_code          2226304