Poly[[[diaquasodium]-μ~3~-5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^:<i>O</i>^5^] monohydrate]
Li, Shi-Jie; Ma, Xiao-Tian; Song, Wen-Dong; Li, Xiao-Fei; Liu, Juan-Hua; Acta Crystallographica Section E 67 (2011) m295–m296; doi:10.1107/S1600536811002741

data_2229560
_publ_section_title
;
 Poly[[[diaquasodium]-\m~3~-5-carboxy-2-ethyl-1<i>H</i>-imidazole-4-carboxylato-\k^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^:<i>O</i>^5^]
 monohydrate]
;
_journal_coeditor_code           ZL2345
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m295
_journal_page_last               m296
_journal_paper_doi               10.1107/S1600536811002741
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C7 H7 N2 O4) (H2 O)2], H2 O'
_chemical_formula_moiety         'C7 H11 N2 Na O6, H2 O'
_chemical_formula_sum            'C7 H13 N2 Na O7'
_chemical_formula_weight         260.18
_chemical_name_systematic
;
Poly[[[diaquasodium]-\m~3~-5-carboxy-2-ethyl-1<i>H</i>-
imidazole-4-carboxylato-\k^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^:<i>O</i>^5^]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5231(8)
_cell_length_b                   7.0598(7)
_cell_length_c                   19.0329(17)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.449
_cell_volume                     1131.51(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5410
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.272
_refine_ls_extinction_coef       0.116(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0431P)^2^+0.6580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1549
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2345.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229560
_cod_database_fobs_code          2229560