<i>catena</i>-Poly[[(5-carboxy-2<i>H</i>-1,2,3-triazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)sodium]-di-μ-aqua-κ^4^<i>O</i>:<i>O</i>]
Liu, Hai-Yan; Liu, Li-Xin; Sha, Jing-Quan; Yu, Lian-Sheng; Acta Crystallographica Section E 66 (2010) m1336–m1337; doi:10.1107/S1600536810037384

data_2227633
_publ_section_title
;
 <i>catena</i>-Poly[[(5-carboxy-2<i>H</i>-1,2,3-triazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)sodium]-di-\m-aqua-\k^4^<i>O</i>:<i>O</i>]
;
_journal_coeditor_code           HY2351
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1336
_journal_page_last               m1337
_journal_paper_doi               10.1107/S1600536810037384
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na(C4 H2 N3 O4) (H2 O)2]'
_chemical_formula_moiety         'C4 H6 N3 Na O6'
_chemical_formula_sum            'C4 H6 N3 Na O6'
_chemical_formula_weight         215.11
_chemical_name_systematic
;
<i>catena</i>-Poly[[(5-carboxy-2<i>H</i>-1,2,3-triazole-4-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)sodium]-di-\m-aqua-\k^4^<i>O</i>:<i>O</i>]
;
_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                 95.6470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8706(9)
_cell_length_b                   10.6280(13)
_cell_length_c                   11.5585(14)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.61
_cell_volume                     839.91(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) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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 scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4453
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0608P)^2^+0.3697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1509
_reflns_number_total             1658
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2351.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227633
_cod_database_fobs_code          2227633