Disodium dihydrogen pyridine-2,3,5,6-tetracarboxylate trihydrate
Hu, Fang-Hong; Lin, Jian-Li; Acta Crystallographica Section E 66 (2010) m524–; doi:10.1107/S1600536810012870

data_2225823
_publ_section_title
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 Disodium dihydrogen pyridine-2,3,5,6-tetracarboxylate trihydrate
;
_journal_coeditor_code           DS2024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m524
_journal_paper_doi               10.1107/S1600536810012870
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2Na + , C9 H3 N O8 2- , 3H2 O'
_chemical_formula_moiety         '2Na + , C9 H3 N O8 2- , 3H2 O'
_chemical_formula_sum            'C9 H9 N Na2 O11'
_chemical_formula_weight         353.15
_chemical_name_systematic
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Disodium dihydrogen pyridine-2,3,5,6-tetracarboxylate trihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_beta                 86.77(3)
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_cell_measurement_temperature    293(2)
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_cell_volume                     638.4(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.1
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_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0916P)^2^+0.0526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                1780
_reflns_number_total             2247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        638.4(2)
_cod_database_code               2225823
_cod_database_fobs_code          2225823