The Sodium Salt of N1-Deprotonated Inosine, Na^+^.C~10~H~11~N~4~O~5~^{-^}.2.5H~2~O
Klüfers, P.; Mayer, P.; Acta Crystallographica Section C 52 (1996) 2970–2972; doi:10.1107/S0108270196009043

data_2005818
_publ_section_title
;
 The Sodium Salt of N1-Deprotonated Inosine,
 Na^+^.C~10~H~11~N~4~O~5~^{-^}.2.5H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2970
_journal_page_last               2972
_journal_paper_doi               10.1107/S0108270196009043
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Na + , C10 H11 N4 O5 - , 2.5H2 O'
_chemical_formula_moiety         'Na.(C10 H11 N4 O5),2.5(H2 O)'
_chemical_formula_structural     '(C10 H11 N4 O5) Na (H2 O)2.5'
_chemical_formula_sum            'C10 H16 N4 Na O7.5'
_chemical_formula_weight         335.26
_chemical_name_systematic
;
Sodium Inosinate(1-) 2.5 Water, Na(inosineH~-1~) . 2.5 H~2~O
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.568(4)
_cell_length_b                   9.057(2)
_cell_length_c                   7.295(2)
_cell_measurement_reflns_used    276
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     1358.9(5)
_computing_cell_refinement       'Stoe IPDS system'
_computing_data_collection       'Stoe IPDS system'
_computing_data_reduction        'Stoe IPDS system'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f scans; imaging-plate type area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3551
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       'brick shaped'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .143
_refine_diff_density_min         -.125
_refine_ls_abs_structure_details 'Flack (1983) parameter indeterminate'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_obs          0.0233
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0614
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          1911
_reflns_number_total             2001
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1041.cif
_cod_data_source_block           ino
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.1773P] where
P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.1773P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C10 H16 N4 Na O7.50'
_cod_database_code               2005818