#------------------------------------------------------------------------------
#$Date: 2019-01-06 10:04:55 +0200 (Sun, 06 Jan 2019) $
#$Revision: 212870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/92/7029249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029249
loop_
_publ_author_name
'Yeung, Hamish Hei-Man'
'Cheetham, Anthony Kevin'
_publ_section_title
;
 Phase selection during the crystallization of metal-organic frameworks;
 thermodynamic and kinetic factors in the lithium tartrate system.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              95
_journal_page_last               102
_journal_paper_doi               10.1039/c3dt52430b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C4 H4 O6, 2(Li), 2(H2 O)'
_chemical_formula_sum            'C4 H8 Li2 O8'
_chemical_formula_weight         197.98
_chemical_melting_point          ?
_chemical_name_common            'Lithium tartrate'
_chemical_name_systematic        'Dilithium D,L-tartrate dihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.450(8)
_cell_angle_beta                 90.701(7)
_cell_angle_gamma                100.790(7)
_cell_formula_units_Z            2
_cell_length_a                   6.1037(4)
_cell_length_b                   7.3350(7)
_cell_length_c                   9.0294(8)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.1609
_cell_measurement_theta_min      2.9056
_cell_volume                     385.55(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Mercury'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                1394
_reflns_number_total             1842
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52430b.txt
_cod_data_source_block           exp_598
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2018-12-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H16 Li4 O16'
_cod_original_formula_weight         395.97
_cod_original_formula_moiety         'C8 H16 Li4 O16'
_cod_original_formula_units_Z            1
_cod_database_code               7029249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
OW2 O 0.15936(17) 1.26454(14) 0.03726(12) 0.0136(2) Uani 1 1 d D
H6A H 0.062(2) 1.202(2) -0.0334(16) 0.020 Uiso 1 1 d D
H6B H 0.263(2) 1.325(2) -0.0047(18) 0.020 Uiso 1 1 d D
O3 O 0.11168(16) 0.93370(14) 0.22100(11) 0.0117(2) Uani 1 1 d .
H3A H 0.044(3) 1.003(2) 0.291(2) 0.018 Uiso 1 1 d .
OW1 O 0.51532(17) 0.25860(14) 0.30828(12) 0.0132(2) Uani 1 1 d D
H5A H 0.621(2) 0.215(2) 0.3424(18) 0.020 Uiso 1 1 d D
H5B H 0.421(2) 0.272(2) 0.3785(15) 0.020 Uiso 1 1 d D
O4B O 0.50177(16) 0.62774(14) 0.15991(11) 0.0138(2) Uani 1 1 d .
O2 O -0.03596(17) 0.53048(14) 0.22005(12) 0.0139(2) Uani 1 1 d .
H2A H 0.026(3) 0.443(2) 0.171(2) 0.021 Uiso 1 1 d .
O1B O 0.10824(17) 0.84881(14) 0.58545(11) 0.0144(2) Uani 1 1 d .
O4A O 0.40667(17) 0.83636(14) 0.03844(11) 0.0147(2) Uani 1 1 d .
O1A O -0.21932(16) 0.68195(14) 0.46784(11) 0.0147(2) Uani 1 1 d .
C2 C 0.1170(2) 0.6585(2) 0.33500(16) 0.0113(3) Uani 1 1 d .
H2 H 0.2227 0.5874 0.3667 0.014 Uiso 1 1 calc R
C3 C 0.2495(2) 0.82444(19) 0.27735(16) 0.0105(3) Uani 1 1 d .
H3 H 0.3469 0.9098 0.3623 0.013 Uiso 1 1 calc R
C4 C 0.3969(2) 0.75537(19) 0.14758(16) 0.0113(3) Uani 1 1 d .
C1 C -0.0108(2) 0.7351(2) 0.47389(16) 0.0117(3) Uani 1 1 d .
Li1 Li 0.3536(4) 1.1041(4) 0.1045(3) 0.0161(5) Uani 1 1 d .
Li2 Li 0.6584(4) 0.5081(4) 0.2734(3) 0.0161(5) Uani 1 1 d .
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'
Li Li -0.0003 0.0001 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 O3 Li1 101.27(10) . .
Li2 OW1 Li1 106.03(11) . 1_545
C4 O4B Li2 152.23(13) . .
C2 O2 Li2 113.44(11) . 1_455
C4 O4A Li1 111.77(11) . .
C4 O4A Li1 133.46(12) . 2_675
Li1 O4A Li1 95.46(11) . 2_675
C1 O1A Li2 113.52(12) . 1_455
O2 C2 C3 112.06(11) . .
O2 C2 C1 109.40(11) . .
C3 C2 C1 110.21(11) . .
O3 C3 C2 113.47(11) . .
O3 C3 C4 106.67(11) . .
C2 C3 C4 111.99(11) . .
O4B C4 O4A 125.23(13) . .
O4B C4 C3 118.02(12) . .
O4A C4 C3 116.73(12) . .
O4B C4 Li1 155.10(11) . .
O4A C4 Li1 42.89(8) . .
C3 C4 Li1 77.87(9) . .
O1A C1 O1B 126.03(13) . .
O1A C1 C2 118.57(13) . .
O1B C1 C2 115.40(12) . .
O1A C1 Li2 41.39(9) . 1_455
O1B C1 Li2 167.40(12) . 1_455
C2 C1 Li2 77.18(10) . 1_455
OW2 Li1 O4A 137.63(14) . .
OW2 Li1 O4A 93.63(11) . 2_675
O4A Li1 O4A 84.54(11) . 2_675
OW2 Li1 OW1 107.45(12) . 1_565
O4A Li1 OW1 114.61(13) . 1_565
O4A Li1 OW1 99.61(11) 2_675 1_565
OW2 Li1 O3 100.13(11) . .
O4A Li1 O3 74.50(9) . .
O4A Li1 O3 158.89(14) 2_675 .
OW1 Li1 O3 91.49(10) 1_565 .
OW2 Li1 C4 148.19(12) . .
O4A Li1 C4 25.34(5) . .
O4A Li1 C4 104.31(11) 2_675 .
OW1 Li1 C4 95.37(10) 1_565 .
O3 Li1 C4 56.45(7) . .
OW2 Li1 Li1 122.72(15) . 2_675
O4A Li1 Li1 42.43(7) . 2_675
O4A Li1 Li1 42.10(7) 2_675 2_675
OW1 Li1 Li1 113.18(14) 1_565 2_675
O3 Li1 Li1 116.90(14) . 2_675
C4 Li1 Li1 63.82(9) . 2_675
OW2 Li1 Li2 84.28(10) . 1_565
O4A Li1 Li2 134.41(12) . 1_565
O4A Li1 Li2 73.69(9) 2_675 1_565
OW1 Li1 Li2 36.12(7) 1_565 1_565
O3 Li1 Li2 123.31(11) . 1_565
C4 Li1 Li2 125.68(10) . 1_565
Li1 Li1 Li2 106.32(12) 2_675 1_565
O4B Li2 O2 110.84(13) . 1_655
O4B Li2 O1A 111.17(13) . 1_655
O2 Li2 O1A 84.99(10) 1_655 1_655
O4B Li2 OW1 119.23(13) . .
O2 Li2 OW1 115.76(13) 1_655 .
O1A Li2 OW1 109.66(13) 1_655 .
O4B Li2 C1 116.95(12) . 1_655
O2 Li2 C1 59.92(8) 1_655 1_655
O1A Li2 C1 25.09(5) 1_655 1_655
OW1 Li2 C1 119.25(12) . 1_655
O4B Li2 Li1 89.24(10) . 1_545
O2 Li2 Li1 112.70(12) 1_655 1_545
O1A Li2 Li1 146.85(12) 1_655 1_545
OW1 Li2 Li1 37.85(7) . 1_545
C1 Li2 Li1 153.81(11) 1_655 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
OW2 Li1 1.999(3) .
O3 C3 1.4285(16) .
O3 Li1 2.193(3) .
OW1 Li2 1.971(3) .
OW1 Li1 2.052(3) 1_545
O4B C4 1.2528(17) .
O4B Li2 1.856(3) .
O2 C2 1.4230(17) .
O2 Li2 1.919(3) 1_455
O1B C1 1.2662(17) .
O4A C4 1.2602(17) .
O4A Li1 2.004(3) .
O4A Li1 2.017(3) 2_675
O1A C1 1.2557(17) .
O1A Li2 1.958(3) 1_455
C2 C3 1.5308(19) .
C2 C1 1.535(2) .
C3 C4 1.536(2) .
C4 Li1 2.735(3) .
C1 Li2 2.716(3) 1_455
Li1 O4A 2.017(3) 2_675
Li1 OW1 2.052(3) 1_565
Li1 Li1 2.975(5) 2_675
Li1 Li2 3.214(4) 1_565
Li2 O2 1.919(3) 1_655
Li2 O1A 1.958(3) 1_655
Li2 C1 2.716(3) 1_655
Li2 Li1 3.214(4) 1_545
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O1B 0.874(18) 1.769(18) 2.6388(14) 173.3(17) 2_576
OW1 H5A O1B 0.858(9) 1.942(10) 2.7922(15) 170.8(16) 2_666
OW1 H5B O1A 0.861(9) 1.881(9) 2.7414(14) 176.3(16) 2_566
OW2 H6A O3 0.849(9) 1.941(10) 2.7779(15) 168.8(17) 2_575
OW2 H6B O4B 0.848(9) 2.057(11) 2.8643(14) 158.9(16) 2_675
OW2 H6B O4A 0.848(9) 2.505(16) 2.9282(15) 111.8(13) 2_675
OW2 H6B O4B 0.848(9) 2.543(16) 3.0295(14) 117.5(14) 1_565
O2 H2A OW2 0.845(18) 1.876(19) 2.7151(15) 172.0(17) 1_545
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Li2 O2 C2 C3 -119.86(13) 1_455 .
Li2 O2 C2 C1 2.68(15) 1_455 .
Li1 O3 C3 C2 -167.29(12) . .
Li1 O3 C3 C4 -43.49(13) . .
O2 C2 C3 O3 57.71(15) . .
C1 C2 C3 O3 -64.37(15) . .
O2 C2 C3 C4 -63.13(15) . .
C1 C2 C3 C4 174.79(11) . .
Li2 O4B C4 O4A 142.9(2) . .
Li2 O4B C4 C3 -35.2(3) . .
Li2 O4B C4 Li1 90.4(4) . .
Li1 O4A C4 O4B -150.61(14) . .
Li1 O4A C4 O4B -29.3(2) 2_675 .
Li1 O4A C4 C3 27.43(16) . .
Li1 O4A C4 C3 148.75(14) 2_675 .
Li1 O4A C4 Li1 121.32(17) 2_675 .
O3 C3 C4 O4B -166.90(11) . .
C2 C3 C4 O4B -42.20(17) . .
O3 C3 C4 O4A 14.91(16) . .
C2 C3 C4 O4A 139.62(13) . .
O3 C3 C4 Li1 33.61(10) . .
C2 C3 C4 Li1 158.32(12) . .
Li2 O1A C1 O1B 179.02(14) 1_455 .
Li2 O1A C1 C2 -0.73(17) 1_455 .
O2 C2 C1 O1A -1.29(17) . .
C3 C2 C1 O1A 122.36(13) . .
O2 C2 C1 O1B 178.94(11) . .
C3 C2 C1 O1B -57.42(16) . .
O2 C2 C1 Li2 -1.78(10) . 1_455
C3 C2 C1 Li2 121.86(12) . 1_455
C4 O4A Li1 OW2 -129.13(19) . .
Li1 O4A Li1 OW2 89.4(2) 2_675 .
C4 O4A Li1 O4A 141.48(12) . 2_675
Li1 O4A Li1 O4A 0.0 2_675 2_675
C4 O4A Li1 OW1 43.39(17) . 1_565
Li1 O4A Li1 OW1 -98.09(14) 2_675 1_565
C4 O4A Li1 O3 -41.03(12) . .
Li1 O4A Li1 O3 177.50(12) 2_675 .
Li1 O4A Li1 C4 -141.48(12) 2_675 .
C4 O4A Li1 Li1 141.48(12) . 2_675
C4 O4A Li1 Li2 80.72(18) . 1_565
Li1 O4A Li1 Li2 -60.75(14) 2_675 1_565
C3 O3 Li1 OW2 -177.09(10) . .
C3 O3 Li1 O4A 46.08(10) . .
C3 O3 Li1 O4A 53.0(4) . 2_675
C3 O3 Li1 OW1 -69.07(11) . 1_565
C3 O3 Li1 C4 26.38(8) . .
C3 O3 Li1 Li1 47.97(17) . 2_675
C3 O3 Li1 Li2 -87.30(14) . 1_565
O4B C4 Li1 OW2 154.7(2) . .
O4A C4 Li1 OW2 82.6(2) . .
C3 C4 Li1 OW2 -72.5(2) . .
O4B C4 Li1 O4A 72.2(3) . .
C3 C4 Li1 O4A -155.12(15) . .
O4B C4 Li1 O4A 32.4(3) . 2_675
O4A C4 Li1 O4A -39.78(13) . 2_675
C3 C4 Li1 O4A 165.10(12) . 2_675
O4B C4 Li1 OW1 -69.0(3) . 1_565
O4A C4 Li1 OW1 -141.15(16) . 1_565
C3 C4 Li1 OW1 63.73(10) . 1_565
O4B C4 Li1 O3 -157.2(3) . .
O4A C4 Li1 O3 130.63(14) . .
C3 C4 Li1 O3 -24.49(8) . .
O4B C4 Li1 Li1 44.3(3) . 2_675
O4A C4 Li1 Li1 -27.92(9) . 2_675
C3 C4 Li1 Li1 176.96(12) . 2_675
O4B C4 Li1 Li2 -47.6(3) . 1_565
O4A C4 Li1 Li2 -119.79(17) . 1_565
C3 C4 Li1 Li2 85.09(13) . 1_565
C4 O4B Li2 O2 -114.2(3) . 1_655
C4 O4B Li2 O1A -21.5(3) . 1_655
C4 O4B Li2 OW1 107.6(3) . .
C4 O4B Li2 C1 -48.3(3) . 1_655
C4 O4B Li2 Li1 131.7(2) . 1_545
Li1 OW1 Li2 O4B 41.85(18) 1_545 .
Li1 OW1 Li2 O2 -94.42(15) 1_545 1_655
Li1 OW1 Li2 O1A 171.59(12) 1_545 1_655
Li1 OW1 Li2 C1 -162.85(12) 1_545 1_655
