A New Phase of Sodium Succinate Hexahydrate
Montserrat, Noemí; Virtudes Moreno; Xavier Solans; Mercé Font-Bardía; Acta Crystallographica Section C 54 (1998) 578–580; doi:10.1107/S0108270197017393

data_2007235
_publ_section_title
;
 A New Phase of Sodium Succinate Hexahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               580
_journal_paper_doi               10.1107/S0108270197017393
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '2Na + , C4 H4 O4 2- , 6H2 O'
_chemical_formula_moiety         'Na2(C4H4O4) . 6 H2O'
_chemical_formula_sum            'C4 H16 Na2 O10'
_chemical_formula_weight         270.15
_chemical_name_systematic        '     \b-Sodium succinate hexahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.614(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9033(8)
_cell_length_b                   6.300(3)
_cell_length_c                   10.717(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     586.6(3)
_computing_cell_refinement       'CAD-4/PC V2.0'
_computing_data_collection       'CAD-4/PC V2.0 (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_molecular_graphics
'ORTEP (Johnson, 1976; Brueggermann & Schmid, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '120 min.'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       1.30(4)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.456
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_obs          .0289
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1076
_refine_ls_wR_factor_obs         .0746
_reflns_number_observed          1467
_reflns_number_total             1716
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1231.cif
_cod_data_source_block           virbc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0332P] 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^)+(0.0516P)^2^+0.0332P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Na2 C4 H16 O10'
_cod_database_code               2007235