Barium <small>L</small>-tartrate
González-Silgo, Cristina; González-Platas, Javier; Ruiz-Pérez, Catalina; López, Trinidad; Torres, Manuel; Acta Crystallographica Section C 55 (1999) 740–742; doi:10.1107/S0108270198016709

data_2008472
_publ_section_title
;
 Barium <small>L</small>-tartrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              740
_journal_page_last               742
_journal_paper_doi               10.1107/S0108270198016709
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba 2+, C4 H4 O6 2-'
_chemical_formula_sum            'C4 H4 Ba O6'
_chemical_formula_weight         285.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.181(2)
_cell_length_b                   9.036(2)
_cell_length_c                   8.3920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      12.03
_cell_volume                     620.4(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2045
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.379
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'via azimuthal (\y) scans (North et al., 1968)'
_exptl_crystal_colour            'Pale pink'
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.644
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.210
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.019
_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^)+(0.0256P)^2^+1.3377P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1813
_reflns_number_total             1813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1069.cif
_cod_data_source_block           ln1069
_cod_database_code               2008472