#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008472
loop_
_publ_author_name
'González-Silgo, Cristina'
'González-Platas, Javier'
'Ruiz-Pérez, Catalina'
'López, Trinidad'
'Torres, Manuel'
_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       ω-2θ
_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 (ψ) 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/[σ²(Fo²)+(0.0256P)²+1.3377P] where P = (Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            ln1069.cif
_cod_data_source_block           ln1069
_cod_database_code               2008472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba .65940(2) .484455(19) .52979(2) .01066(7) Uani d . 1 . . Ba
O1 .4263(3) .0930(3) .6694(3) .0169(5) Uani d . 1 . . O
O2 .6038(3) .1803(3) .4910(3) .0158(5) Uani d . 1 . . O
O3 .6586(3) -.0148(3) .8572(3) .0154(4) Uani d . 1 . . O
H3O .7314 -.0119 .9243 .023 Uiso calc R 1 . . H
O4 .7191(3) .3094(3) .8091(3) .0126(4) Uani d . 1 . . O
H4O .6506 .2755 .8703 .019 Uiso calc R 1 . . H
O5 1.0697(3) .0725(3) .7958(3) .0186(5) Uani d . 1 . . O
O6 .9864(4) .2389(3) .9770(4) .0254(6) Uani d . 1 . . O
C1 .5669(4) .1118(4) .6172(4) .0117(6) Uani d . 1 . . C
C2 .7132(4) .0550(4) .7155(4) .0116(6) Uani d . 1 . . C
H2 .7762 -.0157 .6517 .014 Uiso calc R 1 . . H
C3 .8180(4) .1924(4) .7490(4) .0097(5) Uani d . 1 . . C
H3 .8582 .2260 .6451 .012 Uiso calc R 1 . . H
C4 .9700(4) .1648(4) .8509(4) .0126(6) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 6 0
-1 0 -7
-6 -4 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Ba O5 4_656 4_756 124.72(8)
O3 Ba O1 4_656 4_656 56.95(7)
O5 Ba O1 4_756 4_656 67.87(8)
O3 Ba O6 4_656 2_664 69.65(8)
O5 Ba O6 4_756 2_664 99.66(10)
O1 Ba O6 4_656 2_664 73.96(9)
O3 Ba O2 4_656 . 83.67(7)
O5 Ba O2 4_756 . 118.17(8)
O1 Ba O2 4_656 . 114.05(8)
O6 Ba O2 2_664 . 141.81(9)
O3 Ba O4 4_656 2_664 123.82(8)
O5 Ba O4 4_756 2_664 82.82(8)
O1 Ba O4 4_656 2_664 116.82(8)
O6 Ba O4 2_664 2_664 56.99(8)
O2 Ba O4 . 2_664 129.12(8)
O3 Ba O1 4_656 3_556 157.72(8)
O5 Ba O1 4_756 3_556 76.50(9)
O1 Ba O1 4_656 3_556 144.18(6)
O6 Ba O1 2_664 3_556 117.00(8)
O2 Ba O1 . 3_556 79.33(8)
O4 Ba O1 2_664 3_556 60.19(8)
O3 Ba O4 4_656 . 83.21(7)
O5 Ba O4 4_756 . 65.85(8)
O1 Ba O4 4_656 . 59.93(8)
O6 Ba O4 2_664 . 133.85(8)
O2 Ba O4 . . 65.30(7)
O4 Ba O4 2_664 . 147.57(4)
O1 Ba O4 3_556 . 102.36(8)
O3 Ba O5 4_656 3_456 94.93(7)
O5 Ba O5 4_756 3_456 139.20(7)
O1 Ba O5 4_656 3_456 148.89(8)
O6 Ba O5 2_664 3_456 84.30(9)
O2 Ba O5 . 3_456 70.92(8)
O4 Ba O5 2_664 3_456 65.32(8)
O1 Ba O5 3_556 3_456 65.96(8)
O4 Ba O5 . 3_456 136.13(8)
O3 Ba Ba 4_656 2_665 89.42(5)
O5 Ba Ba 4_756 2_665 38.69(6)
O1 Ba Ba 4_656 2_665 38.00(5)
O6 Ba Ba 2_664 2_665 103.53(7)
O2 Ba Ba . 2_665 102.99(5)
O4 Ba Ba 2_664 2_665 117.46(5)
O1 Ba Ba 3_556 2_665 108.30(6)
O4 Ba Ba . 2_665 37.77(5)
O5 Ba Ba 3_456 2_665 172.00(6)
O3 Ba Ba 4_656 2_664 129.38(5)
O5 Ba Ba 4_756 2_664 102.29(6)
O1 Ba Ba 4_656 2_664 155.56(6)
O6 Ba Ba 2_664 2_664 86.36(6)
O2 Ba Ba . 2_664 90.38(5)
O4 Ba Ba 2_664 2_664 38.74(5)
O1 Ba Ba 3_556 2_664 37.38(5)
O4 Ba Ba . 2_664 138.30(5)
O5 Ba Ba 3_456 2_664 37.06(5)
Ba Ba Ba 2_665 2_664 140.445(13)
C1 O1 Ba . 4_646 126.7(2)
C1 O1 Ba . 3_456 122.6(2)
Ba O1 Ba 4_646 3_456 104.62(9)
C1 O2 Ba . . 114.9(2)
C2 O3 Ba . 4_646 125.74(19)
C2 O3 H3O . . 109.5
Ba O3 H3O 4_646 . 116.5
C3 O4 Ba . 2_665 121.68(19)
C3 O4 Ba . . 102.54(18)
Ba O4 Ba 2_665 . 103.48(8)
C3 O4 H4O . . 109.5
Ba O4 H4O 2_665 . 94.4
Ba O4 H4O . . 126.9
C4 O5 Ba . 4_746 121.0(2)
C4 O5 Ba . 3_556 129.4(2)
Ba O5 Ba 4_746 3_556 104.25(9)
C4 O6 Ba . 2_665 124.1(2)
O1 C1 O2 . . 125.7(3)
O1 C1 C2 . . 119.0(3)
O2 C1 C2 . . 115.2(3)
O3 C2 C3 . . 112.4(3)
O3 C2 C1 . . 110.6(3)
C3 C2 C1 . . 105.2(3)
O3 C2 H2 . . 109.5
C3 C2 H2 . . 109.5
C1 C2 H2 . . 109.5
O4 C3 C4 . . 112.6(3)
O4 C3 C2 . . 110.4(3)
C4 C3 C2 . . 115.2(3)
O4 C3 H3 . . 106.0
C4 C3 H3 . . 106.0
C2 C3 H3 . . 106.0
O5 C4 O6 . . 126.4(3)
O5 C4 C3 . . 115.5(3)
O6 C4 C3 . . 118.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba O3 4_656 2.769(3) yes
Ba O5 4_756 2.773(3) yes
Ba O1 4_656 2.798(3) yes
Ba O6 2_664 2.805(3) yes
Ba O2 . 2.805(3) yes
Ba O4 2_664 2.809(3) yes
Ba O1 3_556 2.837(3) yes
Ba O4 . 2.870(3) yes
Ba O5 3_456 2.876(3) yes
Ba Ba 2_665 4.4590(5) yes
Ba Ba 2_664 4.4590(5) ?
O1 C1 . 1.243(4) ?
O1 Ba 4_646 2.798(3) ?
O1 Ba 3_456 2.837(3) ?
O2 C1 . 1.263(4) ?
O3 C2 . 1.418(4) ?
O3 Ba 4_646 2.769(3) ?
O3 H3O . .8200 ?
O4 C3 . 1.423(4) ?
O4 Ba 2_665 2.809(3) ?
O4 H4O . .8200 ?
O5 C4 . 1.255(5) ?
O5 Ba 4_746 2.773(3) ?
O5 Ba 3_556 2.876(3) ?
O6 C4 . 1.259(4) ?
O6 Ba 2_665 2.805(3) ?
C1 C2 . 1.542(5) ?
C2 C3 . 1.535(5) ?
C2 H2 . .9800 ?
C3 C4 . 1.529(4) ?
C3 H3 . .9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3O O2 2_655 0.820 2.109 2.697(4) 128.6 yes
O4 H4O O6 3_457 0.820 1.861 2.653(4) 162.1 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Ba O2 C1 4_656 . -59.0(2)
O5 Ba O2 C1 4_756 . 67.2(3)
O1 Ba O2 C1 4_656 . -9.6(3)
O6 Ba O2 C1 2_664 . -104.1(2)
O4 Ba O2 C1 2_664 . 171.8(2)
O1 Ba O2 C1 3_556 . 135.4(2)
O4 Ba O2 C1 . . 26.4(2)
O5 Ba O2 C1 3_456 . -156.5(3)
Ba Ba O2 C1 2_665 . 28.9(2)
Ba Ba O2 C1 2_664 . 171.4(2)
O3 Ba O4 C3 4_656 . 134.77(19)
O5 Ba O4 C3 4_756 . -92.23(19)
O1 Ba O4 C3 4_656 . -169.7(2)
O6 Ba O4 C3 2_664 . -172.10(18)
O2 Ba O4 C3 . . 48.64(18)
O4 Ba O4 C3 2_664 . -76.2(2)
O1 Ba O4 C3 3_556 . -23.34(19)
O5 Ba O4 C3 3_456 . 44.7(2)
Ba Ba O4 C3 2_665 . -127.3(2)
Ba Ba O4 C3 2_664 . -11.0(2)
O3 Ba O4 Ba 4_656 2_665 -97.88(8)
O5 Ba O4 Ba 4_756 2_665 35.12(9)
O1 Ba O4 Ba 4_656 2_665 -42.33(8)
O6 Ba O4 Ba 2_664 2_665 -44.75(15)
O2 Ba O4 Ba . 2_665 175.99(11)
O4 Ba O4 Ba 2_664 2_665 51.17(14)
O1 Ba O4 Ba 3_556 2_665 104.01(9)
O5 Ba O4 Ba 3_456 2_665 172.06(8)
Ba Ba O4 Ba 2_664 2_665 116.35(7)
Ba O1 C1 O2 4_646 . -169.2(2)
Ba O1 C1 O2 3_456 . 42.6(5)
Ba O1 C1 C2 4_646 . 7.7(5)
Ba O1 C1 C2 3_456 . -140.6(2)
Ba O2 C1 O1 . . 89.8(4)
Ba O2 C1 C2 . . -87.1(3)
Ba O3 C2 C3 4_646 . 108.8(3)
Ba O3 C2 C1 4_646 . -8.6(4)
O1 C1 C2 O3 . . 0.5(4)
O2 C1 C2 O3 . . 177.7(3)
O1 C1 C2 C3 . . -121.1(3)
O2 C1 C2 C3 . . 56.0(4)
Ba O4 C3 C4 2_665 . 17.2(3)
Ba O4 C3 C4 . . 131.9(2)
Ba O4 C3 C2 2_665 . 147.4(2)
Ba O4 C3 C2 . . -97.9(2)
O3 C2 C3 O4 . . -71.3(3)
C1 C2 C3 O4 . . 49.2(3)
O3 C2 C3 C4 . . 57.6(4)
C1 C2 C3 C4 . . 178.1(3)
Ba O5 C4 O6 4_746 . 8.2(5)
Ba O5 C4 O6 3_556 . -141.9(3)
Ba O5 C4 C3 4_746 . -174.5(2)
Ba O5 C4 C3 3_556 . 35.5(4)
Ba O6 C4 O5 2_665 . 153.1(3)
Ba O6 C4 C3 2_665 . -24.2(5)
O4 C3 C4 O5 . . -173.6(3)
C2 C3 C4 O5 . . 58.7(4)
O4 C3 C4 O6 . . 4.0(4)
C2 C3 C4 O6 . . -123.8(4)
