Was Bijvoet right? Sodium rubidium (+)-tartrate tetrahydrate revisited
Lutz, Martin; Schreurs, Antoine M. M.; Acta Crystallographica Section C 64 (2008) m296–m299; doi:10.1107/S0108270108022415

data_2016714
_publ_section_title
;
 Was Bijvoet right? Sodium rubidium (+)-tartrate tetrahydrate revisited
;
_journal_coeditor_code           GD3231
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m296
_journal_page_last               m299
_journal_paper_doi               10.1107/S0108270108022415
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na +, Rb +, C4 H4 O6 2-, 4H2 O1'
_chemical_formula_moiety         'Na +, Rb +, C4 H4 O6 2-, 4(H2 O1)'
_chemical_formula_sum            'C4 H12 Na O10 Rb'
_chemical_formula_weight         328.60
_chemical_name_systematic
;
Rubidium sodium  (+)-(2R,3R)-tartrate tetrahydrate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9764(4)
_cell_length_b                   14.3836(3)
_cell_length_c                   6.22447(16)
_cell_measurement_reflns_used    2726
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.21
_cell_volume                     1072.25(5)
_computing_cell_refinement       'PEAKREF (Schreurs, 2008)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVAL15 (Xian <i>et al.</i>,  2006)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and DRAWxtl (Finger <i>et al.</i>,  2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'initial coordinates taken from the literature (Peerdeman, 1955)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15473
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.1605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details 'Flack (1983), 1023 Bijvoet pairs'
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0151P)^2^+0.5434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2305
_reflns_number_total             2477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3231.cif
_cod_data_source_block           I
_cod_database_code               2016714
_cod_database_fobs_code          2016714