Di-μ-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium}
Dai, Jing; Chen, Xin-Yuan; Acta Crystallographica Section E 67 (2011) m111–; doi:10.1107/S1600536810052566

data_2228694
_publ_section_title
;
 Di-\m-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium}
;
_journal_coeditor_code           DN2636
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m111
_journal_paper_doi               10.1107/S1600536810052566
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na2 (C6 H4 N5 O)2 (H2 O)8]'
_chemical_formula_moiety         'C12 H24 N10 Na2 O10'
_chemical_formula_sum            'C12 H24 N10 Na2 O10'
_chemical_formula_weight         514.39
_chemical_name_systematic
;
Di-\m-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.16(4)
_cell_angle_beta                 83.42(4)
_cell_angle_gamma                66.68(3)
_cell_formula_units_Z            1
_cell_length_a                   6.887(2)
_cell_length_b                   7.5200(15)
_cell_length_c                   12.258(5)
_cell_measurement_reflns_used    2594
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     570.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5833
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0470P)^2^+0.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1933
_reflns_number_total             2594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2636.cif
_cod_data_source_block           I
_cod_database_code               2228694
_cod_database_fobs_code          2228694