Poly[[μ~2~-aqua-μ~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate]
Huang, Zhong-Jing; Tang, Jin-Niu; Luo, Zhi-Rong; Wang, Dai-Yin; Wei, Huan; Acta Crystallographica Section E 67 (2011) m408–; doi:10.1107/S1600536811007732

data_2229692
_publ_section_title
;
 Poly[[\m~2~-aqua-\m~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-\k^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium]
 hemihydrate]
;
_journal_coeditor_code           HY2402
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_paper_doi               10.1107/S1600536811007732
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C8 H9 N2 O4) (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C8 H11 N2 Na O5, 0.5H2 O'
_chemical_formula_sum            'C8 H12 N2 Na O5.5'
_chemical_formula_weight         247.18
_chemical_name_systematic
;
Poly[[\m~2~-aqua-\m~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-
\k^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.364(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.406(4)
_cell_length_b                   15.478(4)
_cell_length_c                   10.734(3)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.36
_cell_volume                     2252.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5971
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0609P)^2^+0.6897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                1669
_reflns_number_total             1986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2402.cif
_cod_data_source_block           I
_cod_original_cell_volume        2252.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229692
_cod_database_fobs_code          2229692