# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ambient
_database_code_depnum_ccdc_archive 'CCDC 1473901'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'LTART1_0m in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   15.2470(4)
_cell_length_b                   5.00500(10)
_cell_length_c                   10.4052(3)
_cell_angle_alpha                90
_cell_angle_beta                 131.9360(10)
_cell_angle_gamma                90
_cell_volume                     590.68(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2 '
_symmetry_space_group_name_Hall  'C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C10 H10 Li0.50 O5 
# Dc =      2.40 Fooo =    446.00 Mu =      1.93 M =    213.66
# Found Formula = C4 H4 Li2 O6 
# Dc =      1.82 FOOO =    328.00 Mu =      1.68 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_formula_moiety         'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    4154
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.168

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            5282
_reflns_number_total             875
_diffrn_reflns_av_R_equivalents  0.019
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 875 
# Theoretical number of reflections is about 1689 


_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         29.780
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        25.313
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -21
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.17
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         875
_refine_ls_number_restraints     1
_refine_ls_number_parameters     109
_oxford_refine_ls_R_factor_ref   0.0260
_refine_ls_wR_factor_ref         0.0678
_refine_ls_goodness_of_fit_ref   0.9705
_refine_ls_shift/su_max          0.0002544
_refine_ls_shift/su_mean         0.0000235


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        875
_refine_ls_R_factor_all          0.0260
_refine_ls_wR_factor_all         0.0678

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                837
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_gt          0.0654

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1749(2) 0.7890(7) 0.4226(3) 0.0181 1.0000 Uani . . . . . .
Li2 Li 0.1810(2) 0.6458(7) -0.0527(4) 0.0188 1.0000 Uani . . . . . .
C1 C 0.40758(13) 0.6576(4) 0.26013(19) 0.0140 1.0000 Uani . . . . . .
C2 C 0.51451(13) 0.5576(3) 0.44076(19) 0.0130 1.0000 Uani . . . . . .
C3 C 0.13604(13) 0.2778(4) 0.23448(19) 0.0143 1.0000 Uani . . . . . .
C4 C 0.06729(12) 0.3734(4) 0.04956(18) 0.0128 1.0000 Uani . . . . . .
O1 O 0.34014(10) 0.4953(3) 0.13982(15) 0.0190 1.0000 Uani . . . . . .
O2 O 0.39290(12) 0.9056(3) 0.24424(15) 0.0231 1.0000 Uani . . . . . .
O3 O 0.55494(9) 0.3051(3) 0.44027(14) 0.0168 1.0000 Uani D . . . . .
O4 O 0.18624(10) 0.4426(3) 0.35530(14) 0.0205 1.0000 Uani . . . . . .
O5 O 0.13491(12) 0.0303(3) 0.25103(16) 0.0247 1.0000 Uani . . . . . .
O6 O 0.10293(10) 0.6243(3) 0.03701(14) 0.0178 1.0000 Uani D . . . . .
H6 H 0.1031 0.7401 0.0960 0.0500 1.0000 Uiso DR . . . . .
H3 H 0.4982 0.1945 0.3851 0.0500 1.0000 Uiso DR . . . . .
H21 H 0.5788 0.6854 0.4899 0.0156 1.0000 Uiso R . . . . .
H41 H 0.0798 0.2424 -0.0068 0.0154 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.0212(12) 0.0134(14) 0.0167(12) 0.0001(12) 0.0113(11) 0.0016(12)
Li2 0.0205(12) 0.0163(15) 0.0169(12) 0.0033(12) 0.0114(10) 0.0009(12)
C1 0.0159(6) 0.0138(8) 0.0118(6) 0.0011(7) 0.0091(5) 0.0003(7)
C2 0.0144(6) 0.0107(7) 0.0122(6) -0.0002(5) 0.0082(5) -0.0003(5)
C3 0.0141(6) 0.0145(8) 0.0112(6) 0.0013(6) 0.0071(5) 0.0024(6)
C4 0.0158(6) 0.0110(7) 0.0106(6) -0.0004(5) 0.0083(5) 0.0001(5)
O1 0.0180(5) 0.0158(7) 0.0132(5) -0.0028(5) 0.0062(4) -0.0003(5)
O2 0.0303(6) 0.0106(6) 0.0165(6) 0.0006(5) 0.0107(5) 0.0007(5)
O3 0.0176(5) 0.0139(6) 0.0182(5) -0.0006(5) 0.0116(4) 0.0017(5)
O4 0.0220(5) 0.0175(7) 0.0114(5) -0.0021(5) 0.0068(4) 0.0026(5)
O5 0.0363(7) 0.0125(6) 0.0177(6) 0.0019(5) 0.0149(6) 0.0001(6)
O6 0.0240(5) 0.0136(6) 0.0195(5) 0.0001(5) 0.0161(5) -0.0024(5)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2578(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.532(2) yes
C1 . O1 . 1.251(2) yes
C1 . O2 . 1.252(2) yes
C2 . C2 3_656 1.564(3) yes
C2 . O3 . 1.408(2) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.528(2) yes
C3 . O4 . 1.249(2) yes
C3 . O5 . 1.253(2) yes
C4 . C4 3_555 1.564(3) yes
C4 . O6 . 1.409(2) yes
C4 . H41 . 0.980 no
O3 . H3 . 0.849 no
O6 . H6 . 0.843 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 120.33(15) yes
C2 . C1 . O2 . 115.83(15) yes
O1 . C1 . O2 . 123.83(15) yes
C1 . C2 . C2 3_656 109.72(14) yes
C1 . C2 . O3 . 113.49(13) yes
C2 3_656 C2 . O3 . 110.99(8) yes
C1 . C2 . H21 . 107.4 no
C2 3_656 C2 . H21 . 107.5 no
O3 . C2 . H21 . 107.5 no
C4 . C3 . O4 . 120.27(16) yes
C4 . C3 . O5 . 114.95(15) yes
O4 . C3 . O5 . 124.76(15) yes
C3 . C4 . C4 3_555 108.91(14) yes
C3 . C4 . O6 . 114.42(12) yes
C4 3_555 C4 . O6 . 110.87(8) yes
C3 . C4 . H41 . 107.5 no
C4 3_555 C4 . H41 . 107.5 no
O6 . C4 . H41 . 107.4 no
C2 . O3 . H3 . 109.7 no
C4 . O6 . H6 . 111.0 no


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 12:52:45
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 12:52:45
#
#LIST     16                                                                    
DIST 0.84, 0.01 = O(3) TO H(3) 
DIST 0.84, 0.01 = O(6) TO H(6) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_common            'lithium tartrate; dilithium tartrate'
_exptl_crystal_recrystallization_method 
'Solvothermal reaction of lithium acetate and l-tartaric acid in water:ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LTART04
_database_code_depnum_ccdc_archive 'CCDC 1473906'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'becky in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H2 Li2 O6'

# Given Formula = C5 H7.50 Li1 O2.50 
# Dc =      1.31 Fooo =    242.00 Mu =      1.00 M =    114.55
# Found Formula = C4 H2 Li2 O6 
# Dc =      1.83 FOOO =    320.00 Mu =      1.70 M =    159.94

_chemical_formula_sum            'C4 H2 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         680000

#end of refcif 
_cell_length_a                   15.075(3)
_cell_length_b                   4.9857(15)
_cell_length_c                   10.382(4)
_cell_angle_alpha                90
_cell_angle_beta                 131.84(2)
_cell_angle_gamma                90
_cell_volume                     581.4(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         159.94


_cell_measurement_reflns_used    206
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    0.170

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1916
_reflns_number_total             385
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 385 
# Theoretical number of reflections is about 1182 


_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         26.320
_diffrn_measured_fraction_theta_max 0.341

_diffrn_reflns_theta_full        25.267
_diffrn_measured_fraction_theta_full 0.349


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              -18
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.13
_refine_diff_density_max         0.95


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         381
_refine_ls_number_restraints     48
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.1202
_refine_ls_wR_factor_ref         0.2333
_refine_ls_goodness_of_fit_ref   0.9262
_refine_ls_shift/su_max          0.0000889
_refine_ls_shift/su_mean         0.0000292


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        381
_refine_ls_R_factor_all          0.1202
_refine_ls_wR_factor_all         0.2333

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                366
_refine_ls_R_factor_gt           0.1180
_refine_ls_wR_factor_gt          0.2230


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 29.9 41.2 12.6 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1751(18) 0.792(5) 0.425(6) 0.033(4) 1.0000 Uiso . . . . . .
Li2 Li 0.1799(13) 0.649(4) -0.063(5) 0.0275(16) 1.0000 Uiso . U . . . .
C1 C 0.4081(6) 0.6603(12) 0.2607(12) 0.0278(14) 1.0000 Uiso D U . . . .
C2 C 0.5156(5) 0.5587(16) 0.4417(8) 0.0269(15) 1.0000 Uiso D U . . . .
C3 C 0.1371(8) 0.2747(12) 0.2327(13) 0.0288(14) 1.0000 Uiso D U . . . .
C4 C 0.0681(4) 0.3707(16) 0.0478(11) 0.0278(15) 1.0000 Uiso D U . . . .
O1 O 0.3418(6) 0.4966(13) 0.1406(16) 0.0267(14) 1.0000 Uiso D U . . . .
O2 O 0.3932(6) 0.9085(14) 0.2424(16) 0.0307(15) 1.0000 Uiso D U . . . .
O3 O 0.5553(6) 0.3029(14) 0.4405(16) 0.0288(16) 1.0000 Uiso D U . . . .
O4 O 0.1870(7) 0.4408(14) 0.3539(17) 0.0295(16) 1.0000 Uiso D U . . . .
O5 O 0.1347(7) 0.0280(14) 0.2483(18) 0.0317(15) 1.0000 Uiso D U . . . .
O6 O 0.1032(6) 0.6269(14) 0.0362(17) 0.0301(14) 1.0000 Uiso D U . . . .
H21 H 0.5805 0.6870 0.4909 0.0348 1.0000 Uiso R . . . . .
H41 H 0.0807 0.2397 -0.0090 0.0328 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.497(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li2 . O2 4_545 1.84(4) yes
Li2 . O1 4_555 1.85(3) yes
C1 . C2 . 1.533(8) yes
C1 . O1 . 1.248(8) yes
C1 . O2 . 1.249(7) yes
C2 . C2 3_656 1.565(9) yes
C2 . O3 . 1.412(8) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.527(8) yes
C3 . O4 . 1.254(8) yes
C3 . O5 . 1.245(7) yes
C4 . C4 3_555 1.575(8) yes
C4 . O6 . 1.418(8) yes
C4 . H41 . 0.980 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 4_545 Li2 . O1 4_555 111(2) yes
C2 . C1 . O1 . 119.7(6) yes
C2 . C1 . O2 . 116.7(6) yes
O1 . C1 . O2 . 123.6(6) yes
C1 . C2 . C2 3_656 109.3(7) yes
C1 . C2 . O3 . 113.3(5) yes
C2 3_656 C2 . O3 . 110.8(5) yes
C1 . C2 . H21 . 107.1 no
C2 3_656 C2 . H21 . 107.9 no
O3 . C2 . H21 . 108.2 no
C4 . C3 . O4 . 120.3(6) yes
C4 . C3 . O5 . 114.8(6) yes
O4 . C3 . O5 . 124.9(7) yes
C3 . C4 . C4 3_555 107.5(7) yes
C3 . C4 . O6 . 114.1(6) yes
C4 3_555 C4 . O6 . 110.5(3) yes
C3 . C4 . H41 . 107.8 no
C4 3_555 C4 . H41 . 108.4 no
O6 . C4 . H41 . 108.4 no
C1 . O1 . Li2 4_545 147.2(10) yes
C1 . O2 . Li2 4_555 136.3(14) yes


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 14:43:35
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 14:43:35
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(2) TO O(1,2,2) 
VIBR .0, 0.00200 = LI(2) TO O(6) 
VIBR .0, 0.00500 = O(6) TO O(1,2,2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(3) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = LI(2,2,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(2) TO C(4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
-4 0 6 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART04
_database_code_depnum_ccdc_archive 'CCDC 1473912'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans04 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H6 Li2 O6 
# Dc =      2.02 Fooo =    336.00 Mu =      1.85 M =    163.97
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.00 FOOO =    328.00 Mu =      1.84 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         3430000

#end of refcif 
_cell_length_a                   14.342(13)
_cell_length_b                   4.8946(11)
_cell_length_c                   10.487(14)
_cell_angle_alpha                90
_cell_angle_beta                 133.01(3)
_cell_angle_gamma                90
_cell_volume                     538.3(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1424
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.184

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2045
_reflns_number_total             349
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 349 
# Theoretical number of reflections is about 1648 


_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         30.541
_diffrn_measured_fraction_theta_max 0.382

_diffrn_reflns_theta_full        25.044
_diffrn_measured_fraction_theta_full 0.397


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.23
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         330
_refine_ls_number_restraints     23
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0622
_refine_ls_wR_factor_ref         0.1680
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_shift/su_max          0.0000538
_refine_ls_shift/su_mean         0.0000142


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        330
_refine_ls_R_factor_all          0.0622
_refine_ls_wR_factor_all         0.1680

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                316
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1641


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 1.44P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1794(17) 0.7776(18) 0.4221(10) 0.0151(17) 1.0000 Uiso . . . . . .
Li2 Li 0.1770(16) 0.6610(19) -0.0548(10) 0.0169(18) 1.0000 Uiso . . . . . .
C1 C 0.4119(8) 0.6789(8) 0.2629(5) 0.0146(10) 1.0000 Uiso D . . . . .
C2 C 0.5216(4) 0.5752(8) 0.4490(5) 0.0116(10) 1.0000 Uiso D . . . . .
C3 C 0.1376(8) 0.2584(8) 0.2366(5) 0.0129(10) 1.0000 Uiso D . . . . .
C4 C 0.0731(4) 0.3568(8) 0.0548(5) 0.0117(9) 1.0000 Uiso D . . . . .
O1 O 0.3509(7) 0.5164(7) 0.1377(4) 0.0148(9) 1.0000 Uiso D . . . . .
O2 O 0.3886(6) 0.9297(7) 0.2482(4) 0.0143(8) 1.0000 Uiso D . . . . .
O3 O 0.5632(6) 0.3131(7) 0.4528(4) 0.0164(9) 1.0000 Uiso D . . . . .
O4 O 0.1764(6) 0.4274(7) 0.3532(4) 0.0143(8) 1.0000 Uiso D . . . . .
O5 O 0.1485(7) 0.0055(8) 0.2571(4) 0.0173(9) 1.0000 Uiso D . . . . .
O6 O 0.1133(6) 0.6154(8) 0.0481(4) 0.0184(9) 1.0000 Uiso D . . . . .
H6 H 0.1264 0.7347 0.1140 0.0500 1.0000 Uiso R . . . . .
H3 H 0.5023 0.2072 0.3864 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5911 0.6983 0.5051 0.0148 1.0000 Uiso R . . . . .
H41 H 0.0896 0.2266 0.0051 0.0147 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.72(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.841(14) yes
Li1 . O4 . 1.850(11) yes
Li2 . O1 4_555 1.862(10) yes
Li2 . O6 . 1.84(2) yes
C1 . C2 . 1.534(5) yes
C1 . O1 . 1.246(5) yes
C1 . O2 . 1.254(5) yes
C2 . C2 3_656 1.561(9) yes
C2 . O3 . 1.404(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.522(5) yes
C3 . O4 . 1.250(5) yes
C3 . O5 . 1.248(5) yes
C4 . C4 3_555 1.558(8) yes
C4 . O6 . 1.413(6) yes
C4 . H41 . 0.950 no
O3 . H3 . 0.829 no
O6 . H6 . 0.823 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 105.5(8) yes
O1 4_555 Li2 . O6 . 110.6(9) yes
C2 . C1 . O1 . 120.2(3) yes
C2 . C1 . O2 . 115.9(3) yes
O1 . C1 . O2 . 124.0(4) yes
C1 . C2 . C2 3_656 109.2(6) yes
C1 . C2 . O3 . 112.7(3) yes
C2 3_656 C2 . O3 . 109.9(4) yes
C1 . C2 . H21 . 108.1 no
C2 3_656 C2 . H21 . 108.4 no
O3 . C2 . H21 . 108.4 no
C4 . C3 . O4 . 120.0(3) yes
C4 . C3 . O5 . 115.3(4) yes
O4 . C3 . O5 . 124.6(4) yes
C3 . C4 . C4 3_555 106.6(5) yes
C3 . C4 . O6 . 115.2(3) yes
C4 3_555 C4 . O6 . 110.7(3) yes
C3 . C4 . H41 . 108.0 no
C4 3_555 C4 . H41 . 108.0 no
O6 . C4 . H41 . 108.1 no
C1 . O1 . Li2 4_545 149.4(4) yes
C2 . O3 . H3 . 111.3 no
C3 . O4 . Li1 . 150.7(4) yes
C3 . O5 . Li1 1_545 133.2(7) yes
C4 . O6 . Li2 . 121.3(5) yes
C4 . O6 . H6 . 117.4 no
Li2 . O6 . H6 . 119.1 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:38:40
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:38:40
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 3 x .
6 2 1 x .
3 1 0 x .
-5 3 1 x .
7 3 1 x .
8 0 5 x .
9 1 5 x .
-5 1 13 x .
8 2 3 x .
8 4 2 x .
7 5 2 x .
-6 6 3 x .
3 3 1 x .
-6 4 7 x .
8 2 5 x .
-7 5 2 x .
5 1 1 x .
-6 6 6 x .
-6 6 2 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1473908'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;

#end of refcif 
_cell_length_a                   14.84(3)
_cell_length_b                   4.980(12)
_cell_length_c                   10.36(4)
_cell_angle_alpha                90
_cell_angle_beta                 131.64(15)
_cell_angle_gamma                90
_cell_volume                     572(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C5 H2.50 Li0.50 O5 
# Dc =      1.69 Fooo =    296.00 Mu =      1.56 M =    146.04
# Found Formula = C4 H2 Li2 O6 
# Dc =      1.86 FOOO =    320.00 Mu =      1.72 M =    159.94

_chemical_formula_sum            'C4 H2 Li2 O6'
_chemical_formula_moiety         'C4 H2 Li2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         159.94


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    0.172

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            694
_reflns_number_total             230
_diffrn_reflns_av_R_equivalents  0.011
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 230 
# Theoretical number of reflections is about 1134 


_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         26.073
_diffrn_measured_fraction_theta_max 0.363

_diffrn_reflns_theta_full        25.030
_diffrn_measured_fraction_theta_full 0.370


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              -18
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         228
_refine_ls_number_restraints     48
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0712
_refine_ls_wR_factor_ref         0.1797
_refine_ls_goodness_of_fit_ref   1.0302
_refine_ls_shift/su_max          0.0000451
_refine_ls_shift/su_mean         0.0000091


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        228
_refine_ls_R_factor_all          0.0712
_refine_ls_wR_factor_all         0.1797

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                211
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_gt          0.1683

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 8.60P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1743(14) 0.786(5) 0.420(4) 0.017(4) 1.0000 Uiso . . . . . .
Li2 Li 0.1808(14) 0.646(5) -0.054(4) 0.0239(16) 1.0000 Uiso . U . . . .
C1 C 0.4088(7) 0.6624(14) 0.2601(10) 0.0227(13) 1.0000 Uiso D U . . . .
C2 C 0.5157(6) 0.5609(16) 0.4414(8) 0.0212(15) 1.0000 Uiso D U . . . .
C3 C 0.1365(7) 0.2737(14) 0.2335(10) 0.0250(14) 1.0000 Uiso D U . . . .
C4 C 0.0690(4) 0.3704(16) 0.0498(10) 0.0242(15) 1.0000 Uiso D U . . . .
O1 O 0.3418(5) 0.4998(15) 0.1396(13) 0.0235(13) 1.0000 Uiso D U . . . .
O2 O 0.3916(6) 0.9114(16) 0.2438(15) 0.0270(15) 1.0000 Uiso D U . . . .
O3 O 0.5558(5) 0.3050(15) 0.4408(14) 0.0213(15) 1.0000 Uiso D U . . . .
O4 O 0.1854(6) 0.4381(16) 0.3543(13) 0.0263(16) 1.0000 Uiso D U . . . .
O5 O 0.1375(6) 0.0236(16) 0.2500(14) 0.0285(16) 1.0000 Uiso D U . . . .
O6 O 0.1045(5) 0.6268(15) 0.0401(14) 0.0240(14) 1.0000 Uiso D U . . . .
H21 H 0.5822 0.6875 0.4920 0.0247 1.0000 Uiso R . . . . .
H41 H 0.0829 0.2400 -0.0062 0.0293 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.356(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.529(9) yes
C1 . O1 . 1.246(8) yes
C1 . O2 . 1.255(8) yes
C2 . C2 3_656 1.563(10) yes
C2 . O3 . 1.409(8) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.524(10) yes
C3 . O4 . 1.247(9) yes
C3 . O5 . 1.256(8) yes
C4 . C4 3_555 1.566(9) yes
C4 . O6 . 1.410(8) yes
C4 . H41 . 0.980 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 120.1(6) yes
C2 . C1 . O2 . 116.4(6) yes
O1 . C1 . O2 . 123.4(6) yes
C1 . C2 . C2 3_656 110.7(7) yes
C1 . C2 . O3 . 113.0(6) yes
C2 3_656 C2 . O3 . 110.4(5) yes
C1 . C2 . H21 . 107.4 no
C2 3_656 C2 . H21 . 107.4 no
O3 . C2 . H21 . 107.8 no
C4 . C3 . O4 . 120.5(6) yes
C4 . C3 . O5 . 114.9(7) yes
O4 . C3 . O5 . 124.6(7) yes
C3 . C4 . C4 3_555 108.1(7) yes
C3 . C4 . O6 . 114.1(6) yes
C4 3_555 C4 . O6 . 109.9(3) yes
C3 . C4 . H41 . 107.9 no
C4 3_555 C4 . H41 . 107.9 no
O6 . C4 . H41 . 108.8 no


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 16:50:45
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 16:50:45
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(2) TO O(1,2,2) 
VIBR .0, 0.00200 = LI(2) TO O(6) 
VIBR .0, 0.00500 = O(6) TO O(1,2,2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(3) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = LI(2,2,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(2) TO C(4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART06
_database_code_depnum_ccdc_archive 'CCDC 1473914'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H4 Li2 O4 
# Dc =      1.66 Fooo =    264.00 Mu =      1.41 M =    129.96
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.07 FOOO =    328.00 Mu =      1.91 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4410000

#end of refcif 
_cell_length_a                   14.168(8)
_cell_length_b                   4.8351(6)
_cell_length_c                   10.715(8)
_cell_angle_alpha                90
_cell_angle_beta                 134.825(18)
_cell_angle_gamma                90
_cell_volume                     520.6(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1395
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.191

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1997
_reflns_number_total             327
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 327 
# Theoretical number of reflections is about 1588 


_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         30.498
_diffrn_measured_fraction_theta_max 0.369

_diffrn_reflns_theta_full        26.228
_diffrn_measured_fraction_theta_full 0.380


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.30


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         311
_refine_ls_number_restraints     23
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0643
_refine_ls_wR_factor_ref         0.1790
_refine_ls_goodness_of_fit_ref   1.0688
_refine_ls_shift/su_max          0.0000425
_refine_ls_shift/su_mean         0.0000101


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        311
_refine_ls_R_factor_all          0.0643
_refine_ls_wR_factor_all         0.1790

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                297
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.1495


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 2.38P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.178(2) 0.769(3) 0.4244(13) 0.017(2) 1.0000 Uiso . . . . . .
Li2 Li 0.170(2) 0.671(2) -0.0579(13) 0.014(2) 1.0000 Uiso . . . . . .
C1 C 0.4116(10) 0.6922(9) 0.2649(5) 0.0108(12) 1.0000 Uiso D . . . . .
C2 C 0.5248(5) 0.5883(10) 0.4543(5) 0.0104(11) 1.0000 Uiso D . . . . .
C3 C 0.1394(10) 0.2458(9) 0.2396(6) 0.0126(12) 1.0000 Uiso D . . . . .
C4 C 0.0767(4) 0.3437(9) 0.0605(5) 0.0093(11) 1.0000 Uiso D . . . . .
O1 O 0.3585(9) 0.5295(8) 0.1397(5) 0.0134(10) 1.0000 Uiso D . . . . .
O2 O 0.3877(9) 0.9444(8) 0.2476(5) 0.0136(10) 1.0000 Uiso D . . . . .
O3 O 0.5694(8) 0.3224(8) 0.4629(5) 0.0138(10) 1.0000 Uiso D . . . . .
O4 O 0.1649(8) 0.4137(8) 0.3484(5) 0.0134(10) 1.0000 Uiso D . . . . .
O5 O 0.1554(8) -0.0098(9) 0.2632(5) 0.0148(10) 1.0000 Uiso D . . . . .
O6 O 0.1213(8) 0.6064(9) 0.0604(5) 0.0168(10) 1.0000 Uiso D . . . . .
H6 H 0.1186 0.7143 0.1171 0.0500 1.0000 Uiso R . . . . .
H3 H 0.5068 0.2164 0.4022 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5974 0.7132 0.5153 0.0125 1.0000 Uiso R . . . . .
H41 H 0.0963 0.2118 0.0156 0.0112 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.75(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.860(18) yes
Li1 . O4 . 1.853(14) yes
Li2 . O1 4_555 1.853(12) yes
Li2 . O6 . 1.85(3) yes
C1 . C2 . 1.534(5) yes
C1 . O1 . 1.250(5) yes
C1 . O2 . 1.243(5) yes
C2 . C2 3_656 1.556(9) yes
C2 . O3 . 1.407(6) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.514(5) yes
C3 . O4 . 1.247(6) yes
C3 . O5 . 1.249(5) yes
C4 . C4 3_555 1.560(9) yes
C4 . O6 . 1.418(6) yes
C4 . H41 . 0.950 no
O3 . H3 . 0.812 no
O6 . H6 . 0.822 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 103.1(9) yes
O1 4_555 Li2 . O6 . 114.7(12) yes
C2 . C1 . O1 . 119.4(4) yes
C2 . C1 . O2 . 116.0(4) yes
O1 . C1 . O2 . 124.2(4) yes
C1 . C2 . C2 3_656 108.5(6) yes
C1 . C2 . O3 . 112.9(4) yes
C2 3_656 C2 . O3 . 109.9(4) yes
C1 . C2 . H21 . 108.5 no
C2 3_656 C2 . H21 . 108.5 no
O3 . C2 . H21 . 108.5 no
C4 . C3 . O4 . 120.4(4) yes
C4 . C3 . O5 . 115.3(4) yes
O4 . C3 . O5 . 124.2(5) yes
C4 3_555 C4 . C3 . 106.4(6) yes
C4 3_555 C4 . O6 . 111.1(4) yes
C3 . C4 . O6 . 114.7(4) yes
C4 3_555 C4 . H41 . 108.2 no
C3 . C4 . H41 . 108.2 no
O6 . C4 . H41 . 108.2 no
C1 . O1 . Li2 4_545 149.5(4) yes
C2 . O3 . H3 . 109.7 no
C3 . O4 . Li1 . 152.6(6) yes
C3 . O5 . Li1 1_545 130.2(8) yes
C4 . O6 . Li2 . 122.3(6) yes
C4 . O6 . H6 . 108.4 no
Li2 . O6 . H6 . 129.4 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:35:07
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:35:07
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
6 4 4 x .
-6 6 2 x .
6 4 2 x .
6 2 4 x .
5 3 0 x .
6 4 3 x .
6 0 6 x .
-5 1 7 x .
5 1 3 x .
-6 4 7 x .
4 2 1 x .
6 6 0 x .
6 2 3 x .
-7 1 13 x .
-7 5 8 x .
6 0 4 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART08
_database_code_depnum_ccdc_archive 'CCDC 1474433'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans08 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C2 H2 Li1 O3 
# Dc =      1.05 Fooo =    164.00 Mu =      0.97 M =     80.98
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.10 FOOO =    328.00 Mu =      1.93 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4820000

#end of refcif 
_cell_length_a                   14.095(8)
_cell_length_b                   4.8107(5)
_cell_length_c                   10.788(8)
_cell_angle_alpha                90
_cell_angle_beta                 135.458(18)
_cell_angle_gamma                90
_cell_volume                     513.1(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1374
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.193

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1959
_reflns_number_total             338
_diffrn_reflns_av_R_equivalents  0.064
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 338 
# Theoretical number of reflections is about 1567 


_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         30.514
_diffrn_measured_fraction_theta_max 0.387

_diffrn_reflns_theta_full        25.937
_diffrn_measured_fraction_theta_full 0.403


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.16
_refine_diff_density_max         0.17


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         299
_refine_ls_number_restraints     52
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0455
_refine_ls_wR_factor_ref         0.1463
_refine_ls_goodness_of_fit_ref   0.9874
_refine_ls_shift/su_max          0.0001106
_refine_ls_shift/su_mean         0.0000161


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        299
_refine_ls_R_factor_all          0.0455
_refine_ls_wR_factor_all         0.1463

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                290
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_gt          0.1417


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1802(15) 0.7600(14) 0.4256(9) 0.0140(9) 1.0000 Uiso . U . . . .
Li2 Li 0.1754(18) 0.6681(14) -0.0550(9) 0.0171(14) 1.0000 Uiso . . . . . .
C1 C 0.4173(7) 0.6970(6) 0.2667(4) 0.0116(7) 1.0000 Uiso D U . . . .
C2 C 0.5269(4) 0.5936(7) 0.4572(4) 0.0112(7) 1.0000 Uiso D U . . . .
C3 C 0.1391(7) 0.2416(6) 0.2408(4) 0.0122(7) 1.0000 Uiso D U . . . .
C4 C 0.0779(4) 0.3389(7) 0.0627(4) 0.0113(7) 1.0000 Uiso D U . . . .
O1 O 0.3622(6) 0.5338(5) 0.1404(3) 0.0124(7) 1.0000 Uiso D U . . . .
O2 O 0.3854(7) 0.9481(5) 0.2477(4) 0.0141(7) 1.0000 Uiso D U . . . .
O3 O 0.5703(6) 0.3248(5) 0.4660(3) 0.0146(7) 1.0000 Uiso D U . . . .
O4 O 0.1585(6) 0.4088(5) 0.3456(3) 0.0139(6) 1.0000 Uiso D U . . . .
O5 O 0.1542(6) -0.0162(6) 0.2649(3) 0.0136(7) 1.0000 Uiso D U . . . .
O6 O 0.1241(6) 0.6005(6) 0.0636(3) 0.0166(7) 1.0000 Uiso D U . . . .
H6 H 0.1120 0.7061 0.1110 0.0500 1.0000 Uiso R . . . . .
H3 H 0.4980 0.2551 0.4179 0.0500 1.0000 Uiso R . . . . .
H21 H 0.6044 0.7200 0.5244 0.0135 1.0000 Uiso R . . . . .
H41 H 0.0992 0.2006 0.0188 0.0136 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.81(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.843(12) yes
Li1 . O4 . 1.821(8) yes
C1 . C2 . 1.527(4) yes
C1 . O1 . 1.252(4) yes
C1 . O2 . 1.254(4) yes
C2 . C2 3_656 1.558(8) yes
C2 . O3 . 1.405(4) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.514(4) yes
C3 . O4 . 1.249(5) yes
C3 . O5 . 1.254(4) yes
C4 . C4 3_555 1.554(8) yes
C4 . O6 . 1.413(5) yes
C4 . H41 . 0.980 no
O3 . H3 . 0.816 no
O6 . H6 . 0.820 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 104.0(6) yes
C2 . C1 . O1 . 120.6(3) yes
C2 . C1 . O2 . 115.8(3) yes
O1 . C1 . O2 . 123.6(3) yes
C1 . C2 . C2 3_656 110.2(5) yes
C1 . C2 . O3 . 111.4(3) yes
C2 3_656 C2 . O3 . 109.4(3) yes
C1 . C2 . H21 . 108.6 no
C2 3_656 C2 . H21 . 108.6 no
O3 . C2 . H21 . 108.6 no
C4 . C3 . O4 . 120.6(3) yes
C4 . C3 . O5 . 115.3(3) yes
O4 . C3 . O5 . 123.7(4) yes
C4 3_555 C4 . C3 . 106.2(5) yes
C4 3_555 C4 . O6 . 111.4(3) yes
C3 . C4 . O6 . 115.0(3) yes
C4 3_555 C4 . H41 . 108.0 no
C3 . C4 . H41 . 108.0 no
O6 . C4 . H41 . 108.0 no
C2 . O3 . H3 . 92.8 no
Li1 . O4 . C3 . 151.8(5) yes
C3 . O5 . Li1 1_545 131.6(5) yes
C4 . O6 . H6 . 104.9 no


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 17:57:39
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 17:57:39
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(1) TO O(3,1,2,-1) 
VIBR .0, 0.00200 = LI(1) TO O(5,1,1,0,1) 
VIBR .0, 0.00200 = LI(1) TO O(4) 
VIBR .0, 0.00500 = O(5,1,1,0,1) TO O(3,1,2,-1) 
VIBR .0, 0.00500 = O(4) TO O(3,1,2,-1) 
VIBR .0, 0.00500 = O(4) TO O(5,1,1,0,1) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(3) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = LI(1,1,2,0,-1) TO C(2) 
VIBR .0, 0.00500 = C(3) TO LI(1) 
VIBR .0, 0.00500 = LI(1,1,1,0,-1) TO C(3) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = LI(1) TO O(3,1,2,-1) 
U(IJ) .0, 0.04000 = LI(1) TO O(5,1,1,0,1) 
U(IJ) .0, 0.04000 = LI(1) TO O(4) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.08000 = C(1) TO O(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(2) TO C(2,2,1,1,0,1) 
U(IJ) .0, 0.04000 = C(2) TO O(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO O(4) 
U(IJ) .0, 0.04000 = C(3) TO O(5) 
U(IJ) .0, 0.04000 = C(4) TO C(4,2) 
U(IJ) .0, 0.08000 = C(4) TO O(6) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
6 2 2 x .
4 2 0 x .
-7 5 1 x .
6 2 3 x .
6 6 0 x .
7 5 0 x .
-7 5 2 x .
7 3 4 x .
7 1 5 x .
7 3 3 x .
7 1 6 x .
7 5 1 x .
6 2 4 x .
6 0 6 x .
5 1 3 x .
5 3 1 x .
-6 4 2 x .
6 4 3 x .
5 3 0 x .
0 2 3 x .
4 2 2 x .
6 4 0 x .
6 4 2 x .
6 2 5 x .
6 4 4 x .
-7 3 12 x .
6 0 5 x .
7 5 2 x .
6 0 4 x .
-7 5 4 x .
-7 5 3 x .
-6 4 1 x .
6 2 6 x .
6 0 7 x .
-6 2 10 x .
4 0 5 x .
0 4 1 x .
0 0 3 x .
0 0 7 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART02
_database_code_depnum_ccdc_archive 'CCDC 1473910'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans02 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H6 Li2 O6 
# Dc =      1.95 Fooo =    336.00 Mu =      1.79 M =    163.97
# Found Formula = C4 H4 Li2 O6 
# Dc =      1.93 FOOO =    328.00 Mu =      1.78 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2290000

#end of refcif 
_cell_length_a                   14.639(7)
_cell_length_b                   4.9393(5)
_cell_length_c                   10.379(7)
_cell_angle_alpha                90
_cell_angle_beta                 132.027(13)
_cell_angle_gamma                90
_cell_volume                     557.5(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1518
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.178

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2119
_reflns_number_total             343
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 343 
# Theoretical number of reflections is about 1700 


_diffrn_reflns_theta_min         2.642
_diffrn_reflns_theta_max         30.493
_diffrn_measured_fraction_theta_max 0.366

_diffrn_reflns_theta_full        25.309
_diffrn_measured_fraction_theta_full 0.377


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -7
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   0.91
_oxford_diffrn_Wilson_scale      2.23

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.17
_refine_diff_density_max         0.23


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         326
_refine_ls_number_restraints     57
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0476
_refine_ls_wR_factor_ref         0.1218
_refine_ls_goodness_of_fit_ref   1.0060
_refine_ls_shift/su_max          0.0000594
_refine_ls_shift/su_mean         0.0000168


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        326
_refine_ls_R_factor_all          0.0476
_refine_ls_wR_factor_all         0.1218

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                313
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1203


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 1.30P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1791(15) 0.7802(15) 0.4222(8) 0.0143(9) 1.0000 Uiso . U . . . .
Li2 Li 0.1784(14) 0.6535(15) -0.0552(8) 0.0154(10) 1.0000 Uiso . U . . . .
C1 C 0.4098(7) 0.6691(6) 0.2613(4) 0.0123(7) 1.0000 Uiso D U . . . .
C2 C 0.5185(4) 0.5656(6) 0.4446(4) 0.0118(7) 1.0000 Uiso D U . . . .
C3 C 0.1372(7) 0.2659(6) 0.2350(4) 0.0123(7) 1.0000 Uiso D U . . . .
C4 C 0.0702(3) 0.3636(6) 0.0514(4) 0.0113(7) 1.0000 Uiso D U . . . .
O1 O 0.3447(6) 0.5064(5) 0.1381(3) 0.0135(6) 1.0000 Uiso D U . . . .
O2 O 0.3905(5) 0.9188(6) 0.2477(3) 0.0142(6) 1.0000 Uiso D U . . . .
O3 O 0.5593(6) 0.3061(5) 0.4451(3) 0.0156(6) 1.0000 Uiso D U . . . .
O4 O 0.1816(5) 0.4335(6) 0.3550(3) 0.0134(6) 1.0000 Uiso D U . . . .
O5 O 0.1425(6) 0.0171(6) 0.2530(3) 0.0152(6) 1.0000 Uiso D U . . . .
O6 O 0.1071(5) 0.6203(6) 0.0412(3) 0.0168(6) 1.0000 Uiso D U . . . .
H6 H 0.1192 0.7433 0.1050 0.0500 1.0000 Uiso R . . . . .
H3 H 0.5001 0.1997 0.3896 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5849 0.6882 0.4962 0.0149 1.0000 Uiso R . . . . .
H42 H 0.0844 0.2358 -0.0020 0.0144 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.769(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O4 . 1.859(10) yes
C1 . C2 . 1.536(4) yes
C1 . O1 . 1.248(4) yes
C1 . O2 . 1.252(4) yes
C2 . C2 3_656 1.565(8) yes
C2 . O3 . 1.413(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.525(4) yes
C3 . O4 . 1.255(4) yes
C3 . O5 . 1.237(4) yes
C4 . C4 3_555 1.558(8) yes
C4 . O6 . 1.410(5) yes
C4 . H42 . 0.950 no
O3 . H3 . 0.832 no
O6 . H6 . 0.826 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 120.1(3) yes
C2 . C1 . O2 . 115.9(3) yes
O1 . C1 . O2 . 124.0(3) yes
C1 . C2 . C2 3_656 109.2(5) yes
C1 . C2 . O3 . 113.1(3) yes
C2 3_656 C2 . O3 . 110.5(3) yes
C1 . C2 . H21 . 107.9 no
C2 3_656 C2 . H21 . 108.2 no
O3 . C2 . H21 . 107.8 no
C4 . C3 . O4 . 120.3(3) yes
C4 . C3 . O5 . 115.2(3) yes
O4 . C3 . O5 . 124.5(3) yes
C3 . C4 . C4 3_555 107.7(5) yes
C3 . C4 . O6 . 114.9(3) yes
C4 3_555 C4 . O6 . 110.2(3) yes
C3 . C4 . H42 . 108.0 no
C4 3_555 C4 . H42 . 107.7 no
O6 . C4 . H42 . 108.0 no
C2 . O3 . H3 . 109.2 no
C3 . O4 . Li1 . 148.5(3) yes
C4 . O6 . H6 . 119.3 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:53:38
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  42,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:53:38
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(1) TO O(4) 
VIBR .0, 0.00200 = LI(1) TO O(5) 
VIBR .0, 0.00200 = LI(1) TO O(3) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00500 = O(3) TO O(4) 
VIBR .0, 0.00500 = O(3) TO O(5) 
VIBR .0, 0.00200 = LI(2) TO O(1,2,2) 
VIBR .0, 0.00200 = LI(2) TO O(6) 
VIBR .0, 0.00500 = O(6) TO O(1,2,2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(4,2) TO C(3) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = LI(2,2,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(1) TO C(2) 
VIBR .0, 0.00500 = LI(1) TO C(3) 
VIBR .0, 0.00500 = LI(1) TO C(3) 
VIBR .0, 0.00500 = LI(2) TO C(4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = LI(1) TO O(4) 
U(IJ) .0, 0.04000 = LI(1) TO O(5) 
U(IJ) .0, 0.04000 = LI(1) TO O(3) 
U(IJ) .0, 0.04000 = LI(2) TO O(1,2,2) 
U(IJ) .0, 0.04000 = LI(2) TO O(6) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(1) TO O(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(2) TO C(2,2,1,1,0,1) 
U(IJ) .0, 0.04000 = C(2) TO O(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO O(4) 
U(IJ) .0, 0.04000 = C(3) TO O(5) 
U(IJ) .0, 0.04000 = C(4) TO C(4,2) 
U(IJ) .0, 0.04000 = C(4) TO O(6) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-7 5 1 x .
-6 4 8 x .
3 1 0 x .
7 5 0 x .
7 3 2 x .
-6 4 2 x .
8 0 5 x .
-5 1 8 x .
-6 4 10 x .
8 2 5 x .
-6 4 11 x .
8 0 6 x .
8 4 4 x .
-3 1 4 x .
-4 0 7 x .
-6 6 7 x .
-5 1 12 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LTART3
_database_code_depnum_ccdc_archive 'CCDC 1473903'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_LTART3              
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The parametisation of the refinement was changed because of the low-completeness  of the data, caused by shading from the body of the pressure cell.  As a  consequence, non-H atoms were refined with isotropic thermal paramaters.
;
_vrf_PLAT029_LTART3              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.343 Note
RESPONSE: caused by shading of the body of the pressure cell.
;
_vrf_PLAT201_LTART3              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: The parametisation of the refinement was changed because of the low-completeness  of the data, caused by shading from the body of the pressure cell.  As a  consequence, non-H atoms were refined with isotropic thermal paramaters.
;
_vrf_PLAT340_LTART3              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00975 Ang.
RESPONSE: caused by shading of the body of the pressure cell.
;
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'ltart3 in C2'
_chemical_name_systematic        'Lithium l-tartraate'
_chemical_formula_moiety         'C4 H2 Li2 O6'

# Given Formula = C5 H2.50 Li1 O5 
# Dc =      1.69 Fooo =    302.00 Mu =      1.53 M =    149.51
# Found Formula = C4 H2 Li2 O6 
# Dc =      1.81 FOOO =    320.00 Mu =      1.68 M =    159.94

_chemical_formula_sum            'C4 H2 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         137000

#end of refcif 
_cell_length_a                   15.181(2)
_cell_length_b                   4.9938(2)
_cell_length_c                   10.405(2)
_cell_angle_alpha                90
_cell_angle_beta                 131.943(6)
_cell_angle_gamma                90
_cell_volume                     586.72(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         159.94


_cell_measurement_reflns_used    1301
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             320
_exptl_absorpt_coefficient_mu    0.168

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1634
_reflns_number_total             221
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 221 
# Theoretical number of reflections is about 1197 


_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         26.345
_diffrn_measured_fraction_theta_max 0.330

_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_full 0.343


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              -10
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.99
_oxford_diffrn_Wilson_scale      9.33

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.25
_refine_diff_density_max         0.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         221
_refine_ls_number_restraints     48
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0570
_refine_ls_wR_factor_ref         0.1808
_refine_ls_goodness_of_fit_ref   1.0972
_refine_ls_shift/su_max          0.0000527
_refine_ls_shift/su_mean         0.0000079


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        221
_refine_ls_R_factor_all          0.0570
_refine_ls_wR_factor_all         0.1808

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                214
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_gt          0.1781


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.14P)² + 2.39P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1752(16) 0.788(3) 0.419(3) 0.020(3) 1.0000 Uiso . . . . . .
Li2 Li 0.1786(17) 0.643(3) -0.052(3) 0.0170(14) 1.0000 Uiso . U . . . .
C1 C 0.4074(8) 0.6590(11) 0.2596(9) 0.0181(12) 1.0000 Uiso D U . . . .
C2 C 0.5148(5) 0.5585(13) 0.4410(6) 0.0175(14) 1.0000 Uiso D U . . . .
C3 C 0.1351(9) 0.2767(10) 0.2357(8) 0.0189(12) 1.0000 Uiso D U . . . .
C4 C 0.0678(3) 0.3726(14) 0.0513(8) 0.0179(13) 1.0000 Uiso D U . . . .
O1 O 0.3422(6) 0.4975(11) 0.1365(9) 0.0174(12) 1.0000 Uiso D U . . . .
O2 O 0.3927(7) 0.9061(11) 0.2448(10) 0.0200(13) 1.0000 Uiso D U . . . .
O3 O 0.5551(6) 0.3053(12) 0.4400(9) 0.0176(14) 1.0000 Uiso D U . . . .
O4 O 0.1855(7) 0.4415(12) 0.3566(10) 0.0185(13) 1.0000 Uiso D U . . . .
O5 O 0.1366(6) 0.0284(11) 0.2506(9) 0.0210(13) 1.0000 Uiso D U . . . .
O6 O 0.1027(6) 0.6269(11) 0.0405(9) 0.0187(12) 1.0000 Uiso D U . . . .
H21 H 0.5795 0.6862 0.4904 0.0209 1.0000 Uiso R . . . . .
H41 H 0.0820 0.2432 -0.0040 0.0215 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.343(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.536(6) yes
C1 . O1 . 1.255(6) yes
C1 . O2 . 1.245(7) yes
C2 . C2 3_656 1.565(9) yes
C2 . O3 . 1.408(7) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.528(7) yes
C3 . O4 . 1.248(7) yes
C3 . O5 . 1.248(7) yes
C4 . C4 3_555 1.561(8) yes
C4 . O6 . 1.409(7) yes
C4 . H41 . 0.980 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . O1 . 120.6(5) yes
C2 . C1 . O2 . 115.5(5) yes
O1 . C1 . O2 . 123.8(5) yes
C1 . C2 . C2 3_656 109.8(7) yes
C1 . C2 . O3 . 113.2(5) yes
C2 3_656 C2 . O3 . 111.1(5) yes
C1 . C2 . H21 . 107.5 no
C2 3_656 C2 . H21 . 107.5 no
O3 . C2 . H21 . 107.5 no
C4 . C3 . O4 . 120.3(5) yes
C4 . C3 . O5 . 114.1(5) yes
O4 . C3 . O5 . 125.6(6) yes
C3 . C4 . C4 3_555 109.2(6) yes
C3 . C4 . O6 . 114.2(5) yes
C4 3_555 C4 . O6 . 109.9(4) yes
C3 . C4 . H41 . 107.8 no
C4 3_555 C4 . H41 . 107.8 no
O6 . C4 . H41 . 107.8 no


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 13:12:35
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 13:12:35
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(2) TO O(1,2,2) 
VIBR .0, 0.00200 = LI(2) TO O(6) 
VIBR .0, 0.00500 = O(6) TO O(1,2,2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(3) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = LI(2,2,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(2) TO C(4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART03
_database_code_depnum_ccdc_archive 'CCDC 1473911'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans03 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C2 H3 Li1 O3 
# Dc =      0.99 Fooo =    168.00 Mu =      0.91 M =     81.99
# Found Formula = C4 H4 Li2 O6 
# Dc =      1.97 FOOO =    328.00 Mu =      1.81 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2950000

#end of refcif 
_cell_length_a                   14.477(6)
_cell_length_b                   4.9154(5)
_cell_length_c                   10.425(7)
_cell_angle_alpha                90
_cell_angle_beta                 132.460(13)
_cell_angle_gamma                90
_cell_volume                     547.3(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1457
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.181

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2083
_reflns_number_total             356
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 356 
# Theoretical number of reflections is about 1670 


_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         30.502
_diffrn_measured_fraction_theta_max 0.385

_diffrn_reflns_theta_full        25.012
_diffrn_measured_fraction_theta_full 0.400


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -7
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.23
_refine_diff_density_max         0.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         345
_refine_ls_number_restraints     23
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0578
_refine_ls_wR_factor_ref         0.1501
_refine_ls_goodness_of_fit_ref   1.0222
_refine_ls_shift/su_max          0.0000663
_refine_ls_shift/su_mean         0.0000128


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        345
_refine_ls_R_factor_all          0.0578
_refine_ls_wR_factor_all         0.1501

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                329
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1456


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 1.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1765(16) 0.7772(17) 0.4219(9) 0.0136(16) 1.0000 Uiso . . . . . .
Li2 Li 0.1832(15) 0.6576(17) -0.0568(10) 0.0147(16) 1.0000 Uiso . . . . . .
C1 C 0.4092(7) 0.6728(7) 0.2619(5) 0.0137(10) 1.0000 Uiso D . . . . .
C2 C 0.5197(4) 0.5703(7) 0.4466(4) 0.0109(9) 1.0000 Uiso D . . . . .
C3 C 0.1377(8) 0.2616(7) 0.2358(4) 0.0122(9) 1.0000 Uiso D . . . . .
C4 C 0.0716(3) 0.3603(8) 0.0527(4) 0.0110(9) 1.0000 Uiso D . . . . .
O1 O 0.3467(6) 0.5107(7) 0.1378(4) 0.0138(8) 1.0000 Uiso D . . . . .
O2 O 0.3894(6) 0.9240(7) 0.2486(4) 0.0146(8) 1.0000 Uiso D . . . . .
O3 O 0.5610(6) 0.3105(6) 0.4484(4) 0.0160(9) 1.0000 Uiso D . . . . .
O4 O 0.1787(6) 0.4301(7) 0.3541(4) 0.0138(8) 1.0000 Uiso D . . . . .
O5 O 0.1444(6) 0.0101(7) 0.2548(4) 0.0160(9) 1.0000 Uiso D . . . . .
O6 O 0.1099(6) 0.6192(7) 0.0444(4) 0.0184(8) 1.0000 Uiso D . . . . .
H6 H 0.1206 0.7437 0.1056 0.0500 1.0000 Uiso R . . . . .
H3 H 0.4979 0.2134 0.3868 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5900 0.6964 0.5017 0.0184 1.0000 Uiso R . . . . .
H41 H 0.0874 0.2275 -0.0007 0.0233 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.757(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.863(13) yes
Li1 . O4 . 1.855(11) yes
Li2 . O1 4_555 1.849(9) yes
C1 . C2 . 1.537(5) yes
C1 . O1 . 1.244(4) yes
C1 . O2 . 1.254(5) yes
C2 . C2 3_656 1.557(9) yes
C2 . O3 . 1.405(5) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.526(5) yes
C3 . O4 . 1.254(5) yes
C3 . O5 . 1.245(4) yes
C4 . C4 3_555 1.559(8) yes
C4 . O6 . 1.414(5) yes
C4 . H41 . 0.980 no
O3 . H3 . 0.827 no
O6 . H6 . 0.820 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 105.4(7) yes
C2 . C1 . O1 . 120.3(3) yes
C2 . C1 . O2 . 115.4(3) yes
O1 . C1 . O2 . 124.4(4) yes
C1 . C2 . C2 3_656 108.8(5) yes
C1 . C2 . O3 . 112.9(3) yes
C2 3_656 C2 . O3 . 110.4(3) yes
C1 . C2 . H21 . 108.5 no
C2 3_656 C2 . H21 . 108.5 no
O3 . C2 . H21 . 107.7 no
C4 . C3 . O4 . 120.1(3) yes
C4 . C3 . O5 . 115.5(4) yes
O4 . C3 . O5 . 124.4(4) yes
C3 . C4 . C4 3_555 107.1(5) yes
C3 . C4 . O6 . 115.0(3) yes
C4 3_555 C4 . O6 . 110.3(3) yes
C3 . C4 . H41 . 108.0 no
C4 3_555 C4 . H41 . 108.0 no
O6 . C4 . H41 . 108.3 no
C1 . O1 . Li2 4_545 149.1(3) yes
C2 . O3 . H3 . 106.1 no
C3 . O4 . Li1 . 149.8(4) yes
C3 . O5 . Li1 1_545 134.6(6) yes
C4 . O6 . H6 . 120.0 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:43:37
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:43:37
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
7 3 1 x .
-2 0 3 x .
-3 1 4 x .
-7 5 2 x .
8 0 5 x .
8 4 1 x .
8 2 3 x .
-7 5 5 x .
8 4 2 x .
6 0 2 x .
2 6 2 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART09
_database_code_depnum_ccdc_archive 'CCDC 1474434'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans09 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C2 H3 Li1 O2 
# Dc =      0.87 Fooo =    136.00 Mu =      0.73 M =     65.99
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.12 FOOO =    328.00 Mu =      1.96 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         5520000

#end of refcif 
_cell_length_a                   14.024(8)
_cell_length_b                   4.7890(6)
_cell_length_c                   10.837(8)
_cell_angle_alpha                90
_cell_angle_beta                 135.927(19)
_cell_angle_gamma                90
_cell_volume                     506.3(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1353
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.196

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1880
_reflns_number_total             321
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 321 
# Theoretical number of reflections is about 1528 


_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         30.379
_diffrn_measured_fraction_theta_max 0.376

_diffrn_reflns_theta_full        26.430
_diffrn_measured_fraction_theta_full 0.386


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         306
_refine_ls_number_restraints     50
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0646
_refine_ls_wR_factor_ref         0.1876
_refine_ls_goodness_of_fit_ref   0.9326
_refine_ls_shift/su_max          0.0000494
_refine_ls_shift/su_mean         0.0000108


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        306
_refine_ls_R_factor_all          0.0646
_refine_ls_wR_factor_all         0.1876

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                295
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1597


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.177(2) 0.7560(17) 0.4242(11) 0.0126(12) 1.0000 Uiso . U . . . .
Li2 Li -0.180(2) 0.6728(16) 0.0542(11) 0.0141(14) 1.0000 Uiso . U . . . .
C1 C 0.4173(9) 0.7006(7) 0.2674(5) 0.0116(9) 1.0000 Uiso D U . . . .
C2 C 0.5283(5) 0.5957(8) 0.4588(4) 0.0104(8) 1.0000 Uiso D U . . . .
C3 C 0.1384(9) 0.2382(8) 0.2412(5) 0.0123(9) 1.0000 Uiso D U . . . .
C4 C 0.0789(4) 0.3369(8) 0.0644(5) 0.0113(9) 1.0000 Uiso D U . . . .
O1 O 0.3645(7) 0.5369(6) 0.1413(4) 0.0113(8) 1.0000 Uiso D U . . . .
O2 O 0.3815(8) 0.9519(7) 0.2462(4) 0.0142(9) 1.0000 Uiso D U . . . .
O3 O 0.5745(7) 0.3253(7) 0.4701(4) 0.0134(9) 1.0000 Uiso D U . . . .
O4 O 0.1577(8) 0.4058(6) 0.3453(4) 0.0123(8) 1.0000 Uiso D U . . . .
O5 O 0.1553(8) -0.0196(7) 0.2668(4) 0.0135(8) 1.0000 Uiso D U . . . .
O6 O 0.1270(7) 0.5985(8) 0.0667(4) 0.0161(8) 1.0000 Uiso D U . . . .
H6 H 0.1223 0.6995 0.1233 0.0500 1.0000 Uiso R . . . . .
H3 H 0.4976 0.2564 0.3970 0.0500 1.0000 Uiso R . . . . .
H21 H 0.6062 0.7245 0.5271 0.0131 1.0000 Uiso R . . . . .
H41 H 0.1012 0.1971 0.0222 0.0141 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.79(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.849(14) yes
Li1 . O3 2_455 1.85(3) yes
Li1 . O4 . 1.813(10) yes
C1 . C2 . 1.529(5) yes
C1 . O1 . 1.255(5) yes
C1 . O2 . 1.260(5) yes
C2 . C2 3_656 1.564(9) yes
C2 . O3 . 1.414(5) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.514(5) yes
C3 . O4 . 1.246(6) yes
C3 . O5 . 1.250(5) yes
C4 . C4 3_555 1.552(8) yes
C4 . O6 . 1.414(6) yes
C4 . H41 . 0.980 no
O3 . H3 . 0.819 no
O6 . H6 . 0.820 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O3 2_455 119.9(8) yes
O5 1_565 Li1 . O4 . 103.4(7) yes
O3 2_455 Li1 . O4 . 114.3(11) yes
C2 . C1 . O1 . 120.0(3) yes
C2 . C1 . O2 . 116.4(3) yes
O1 . C1 . O2 . 123.5(4) yes
C1 . C2 . C2 3_656 109.6(5) yes
C1 . C2 . O3 . 112.0(3) yes
C2 3_656 C2 . O3 . 109.9(3) yes
C1 . C2 . H21 . 108.3 no
C2 3_656 C2 . H21 . 108.5 no
O3 . C2 . H21 . 108.5 no
C4 . C3 . O4 . 120.6(3) yes
C4 . C3 . O5 . 115.7(4) yes
O4 . C3 . O5 . 123.5(4) yes
C4 3_555 C4 . C3 . 105.8(5) yes
C4 3_555 C4 . O6 . 111.7(3) yes
C3 . C4 . O6 . 115.6(4) yes
C4 3_555 C4 . H41 . 107.8 no
C3 . C4 . H41 . 107.9 no
O6 . C4 . H41 . 107.8 no
C2 . O3 . Li1 2_545 122.4(5) yes
C2 . O3 . H3 . 94.7 no
Li1 2_545 O3 . H3 . 113.7 no
Li1 . O4 . C3 . 152.3(6) yes
C3 . O5 . Li1 1_545 131.1(7) yes
C4 . O6 . H6 . 104.0 no


_iucr_refine_instructions_details 
;
#
# Punched on 12/02/16 at 17:49:48
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 12/02/16 at 17:49:48
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(1) TO O(5,1,1,0,1) 
VIBR .0, 0.00200 = LI(1) TO O(4) 
VIBR .0, 0.00500 = O(4) TO O(5,1,1,0,1) 
VIBR .0, 0.00200 = LI(2) TO O(1,1,2,-1) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(3) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = LI(2,1,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(1) TO C(3) 
VIBR .0, 0.00500 = C(3) TO LI(1,1,1,0,-1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = LI(1) TO O(5,1,1,0,1) 
U(IJ) .0, 0.04000 = LI(1) TO O(4) 
U(IJ) .0, 0.04000 = LI(2) TO O(1,1,2,-1) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(1) TO O(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(2) TO C(2,2,1,1,0,1) 
U(IJ) .0, 0.08000 = C(2) TO O(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO O(4) 
U(IJ) .0, 0.04000 = C(3) TO O(5) 
U(IJ) .0, 0.04000 = C(4) TO C(4,2) 
U(IJ) .0, 0.08000 = C(4) TO O(6) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 3 x .
5 1 3 x .
-2 0 3 x .
5 1 4 x .
-6 6 2 x .
-1 1 5 x .
-6 4 7 x .
5 3 1 x .
5 3 2 x .
6 0 6 x .
6 6 0 x .
6 2 5 x .
-6 6 1 x .
6 4 2 x .
6 2 6 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART01
_database_code_depnum_ccdc_archive 'CCDC 1473909'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'tart01_0m in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H6 Li2 O4 
# Dc =      1.57 Fooo =    272.00 Mu =      1.32 M =    131.97
# Found Formula = C4 H4 Li2 O6 
# Dc =      1.92 FOOO =    328.00 Mu =      1.77 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2010000

#end of refcif 
_cell_length_a                   14.67(2)
_cell_length_b                   4.946(3)
_cell_length_c                   10.365(11)
_cell_angle_alpha                90
_cell_angle_beta                 131.97(5)
_cell_angle_gamma                90
_cell_volume                     559.1(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    390
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.177

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2116
_reflns_number_total             340
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 340 
# Theoretical number of reflections is about 1703 


_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         30.482
_diffrn_measured_fraction_theta_max 0.363

_diffrn_reflns_theta_full        25.300
_diffrn_measured_fraction_theta_full 0.376


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -7
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   0.83
_oxford_diffrn_Wilson_scale      1.70

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.21
_refine_diff_density_max         0.17


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         328
_refine_ls_number_restraints     50
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0507
_refine_ls_wR_factor_ref         0.1348
_refine_ls_goodness_of_fit_ref   1.0045
_refine_ls_shift/su_max          0.0001012
_refine_ls_shift/su_mean         0.0000138


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        328
_refine_ls_R_factor_all          0.0507
_refine_ls_wR_factor_all         0.1348

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                315
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1328


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 1.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1776(15) 0.7808(15) 0.4215(8) 0.0134(12) 1.0000 Uiso . U . . . .
Li2 Li 0.1820(15) 0.6541(16) -0.0553(9) 0.0157(10) 1.0000 Uiso . U . . . .
C1 C 0.4086(7) 0.6684(6) 0.2612(4) 0.0122(7) 1.0000 Uiso D U . . . .
C2 C 0.5176(4) 0.5647(7) 0.4438(4) 0.0119(7) 1.0000 Uiso D U . . . .
C3 C 0.1379(7) 0.2680(7) 0.2349(4) 0.0128(7) 1.0000 Uiso D U . . . .
C4 C 0.0701(3) 0.3648(7) 0.0508(4) 0.0121(7) 1.0000 Uiso D U . . . .
O1 O 0.3433(6) 0.5048(6) 0.1378(3) 0.0139(7) 1.0000 Uiso D U . . . .
O2 O 0.3898(6) 0.9174(6) 0.2473(3) 0.0143(7) 1.0000 Uiso D U . . . .
O3 O 0.5593(6) 0.3071(6) 0.4442(3) 0.0151(7) 1.0000 Uiso D U . . . .
O4 O 0.1839(5) 0.4355(6) 0.3546(3) 0.0134(7) 1.0000 Uiso D U . . . .
O5 O 0.1416(6) 0.0174(6) 0.2524(3) 0.0157(7) 1.0000 Uiso D U . . . .
O6 O 0.1063(6) 0.6214(6) 0.0405(4) 0.0166(7) 1.0000 Uiso D U . . . .
H6 H 0.1183 0.7237 0.1130 0.0500 1.0000 Uiso R . . . . .
H3 H 0.5155 0.1722 0.3975 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5833 0.6893 0.4971 0.0153 1.0000 Uiso R . . . . .
H41 H 0.0842 0.2374 -0.0029 0.0150 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.788(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O4 . 1.869(11) yes
Li2 . O1 4_555 1.858(9) yes
Li2 . O6 . 1.93(2) yes
C1 . C2 . 1.535(5) yes
C1 . O1 . 1.253(4) yes
C1 . O2 . 1.249(4) yes
C2 . C2 3_656 1.558(8) yes
C2 . O3 . 1.412(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.524(5) yes
C3 . O4 . 1.250(4) yes
C3 . O5 . 1.248(4) yes
C4 . C4 3_555 1.563(8) yes
C4 . O6 . 1.407(5) yes
C4 . H41 . 0.950 no
O3 . H3 . 0.823 no
O6 . H6 . 0.823 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 4_555 Li2 . O6 . 107.9(8) yes
C2 . C1 . O1 . 119.8(3) yes
C2 . C1 . O2 . 116.1(3) yes
O1 . C1 . O2 . 124.1(3) yes
C1 . C2 . C2 3_656 109.2(5) yes
C1 . C2 . O3 . 113.4(3) yes
C2 3_656 C2 . O3 . 110.9(3) yes
C1 . C2 . H21 . 108.4 no
C2 3_656 C2 . H21 . 106.3 no
O3 . C2 . H21 . 108.3 no
C4 . C3 . O4 . 120.1(3) yes
C4 . C3 . O5 . 115.0(3) yes
O4 . C3 . O5 . 124.9(4) yes
C3 . C4 . C4 3_555 107.8(5) yes
C3 . C4 . O6 . 114.5(3) yes
C4 3_555 C4 . O6 . 110.0(3) yes
C3 . C4 . H41 . 108.0 no
C4 3_555 C4 . H41 . 108.0 no
O6 . C4 . H41 . 108.2 no
C1 . O1 . Li2 4_545 148.6(4) yes
C2 . O3 . H3 . 124.3 no
C3 . O4 . Li1 . 147.8(4) yes
C4 . O6 . H6 . 110.2 no
C4 . O6 . Li2 . 119.4(5) yes
H6 . O6 . Li2 . 125.1 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:57:30
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:57:30
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = LI(1) TO O(4) 
VIBR .0, 0.00200 = LI(2) TO O(1,2,2) 
VIBR .0, 0.00200 = LI(2) TO O(6) 
VIBR .0, 0.00500 = O(6) TO O(1,2,2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO O(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00500 = O(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00200 = C(2) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(2) TO O(3) 
VIBR .0, 0.00500 = C(2,2,1,1,0,1) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(1) 
VIBR .0, 0.00500 = O(3) TO C(2,2,1,1,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00200 = C(3) TO O(4) 
VIBR .0, 0.00200 = C(3) TO O(5) 
VIBR .0, 0.00500 = O(4) TO C(4) 
VIBR .0, 0.00500 = O(5) TO C(4) 
VIBR .0, 0.00500 = O(5) TO O(4) 
VIBR .0, 0.00200 = C(4) TO C(4,2) 
VIBR .0, 0.00200 = C(4) TO O(6) 
VIBR .0, 0.00500 = C(4,2) TO C(3) 
VIBR .0, 0.00500 = O(6) TO C(3) 
VIBR .0, 0.00500 = O(6) TO C(4,2) 
VIBR .0, 0.00500 = LI(2,2,2,0,-1) TO C(1) 
VIBR .0, 0.00500 = LI(1) TO C(3) 
VIBR .0, 0.00500 = LI(2) TO C(4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = LI(1) TO O(4) 
U(IJ) .0, 0.04000 = LI(2) TO O(1,2,2) 
U(IJ) .0, 0.04000 = LI(2) TO O(6) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(1) TO O(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(2) TO C(2,2,1,1,0,1) 
U(IJ) .0, 0.08000 = C(2) TO O(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(3) TO O(4) 
U(IJ) .0, 0.08000 = C(3) TO O(5) 
U(IJ) .0, 0.04000 = C(4) TO C(4,2) 
U(IJ) .0, 0.04000 = C(4) TO O(6) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 3 x .
-3 1 4 x .
4 0 1 x .
8 0 4 x .
3 1 0 x .
5 1 1 x .
6 2 1 x .
-7 5 1 x .
-6 4 10 x .
6 0 2 x .
8 0 5 x .
8 2 4 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART05
_database_code_depnum_ccdc_archive 'CCDC 1473913'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'steve in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H4 Li2 O4 
# Dc =      1.64 Fooo =    264.00 Mu =      1.39 M =    129.96
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.04 FOOO =    328.00 Mu =      1.88 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4030000

#end of refcif 
_cell_length_a                   14.231(9)
_cell_length_b                   4.8560(6)
_cell_length_c                   10.642(9)
_cell_angle_alpha                90
_cell_angle_beta                 134.235(18)
_cell_angle_gamma                90
_cell_volume                     526.9(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1456
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.188

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1973
_reflns_number_total             322
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 322 
# Theoretical number of reflections is about 1606 


_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         30.487
_diffrn_measured_fraction_theta_max 0.361

_diffrn_reflns_theta_full        25.304
_diffrn_measured_fraction_theta_full 0.371


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -6
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.21
_refine_diff_density_max         0.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         311
_refine_ls_number_restraints     23
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0534
_refine_ls_wR_factor_ref         0.1377
_refine_ls_goodness_of_fit_ref   0.9881
_refine_ls_shift/su_max          0.0000674
_refine_ls_shift/su_mean         0.0000129


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        311
_refine_ls_R_factor_all          0.0534
_refine_ls_wR_factor_all         0.1377

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                300
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_gt          0.1355


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 2.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.179(2) 0.772(2) 0.4244(11) 0.0159(18) 1.0000 Uiso . . . . . .
Li2 Li 0.1773(18) 0.6675(18) -0.0557(11) 0.0168(19) 1.0000 Uiso . . . . . .
C1 C 0.4147(9) 0.6895(8) 0.2648(5) 0.0122(10) 1.0000 Uiso D . . . . .
C2 C 0.5241(5) 0.5847(8) 0.4529(4) 0.0092(9) 1.0000 Uiso D . . . . .
C3 C 0.1388(9) 0.2498(8) 0.2386(5) 0.0124(10) 1.0000 Uiso D . . . . .
C4 C 0.0753(4) 0.3487(8) 0.0589(4) 0.0115(10) 1.0000 Uiso D . . . . .
O1 O 0.3557(7) 0.5242(7) 0.1394(4) 0.0135(8) 1.0000 Uiso D . . . . .
O2 O 0.3872(7) 0.9392(7) 0.2483(4) 0.0134(8) 1.0000 Uiso D . . . . .
O3 O 0.5665(7) 0.3196(7) 0.4597(4) 0.0158(9) 1.0000 Uiso D . . . . .
O4 O 0.1696(7) 0.4182(7) 0.3506(4) 0.0136(8) 1.0000 Uiso D . . . . .
O5 O 0.1515(7) -0.0049(7) 0.2604(4) 0.0156(9) 1.0000 Uiso D . . . . .
O6 O 0.1179(7) 0.6082(8) 0.0561(4) 0.0163(8) 1.0000 Uiso D . . . . .
H6 H 0.1152 0.7161 0.1128 0.0500 1.0000 Uiso R . . . . .
H3 H 0.5039 0.2136 0.3990 0.0500 1.0000 Uiso R . . . . .
H21 H 0.5965 0.7072 0.5139 0.0112 1.0000 Uiso R . . . . .
H41 H 0.0939 0.2180 0.0122 0.0137 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.787(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.847(15) yes
Li1 . O4 . 1.854(12) yes
Li2 . O1 4_555 1.852(10) yes
C1 . C2 . 1.530(5) yes
C1 . O1 . 1.252(5) yes
C1 . O2 . 1.249(5) yes
C2 . C2 3_656 1.560(9) yes
C2 . O3 . 1.402(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.515(5) yes
C3 . O4 . 1.246(6) yes
C3 . O5 . 1.248(5) yes
C4 . C4 3_555 1.555(8) yes
C4 . O6 . 1.407(6) yes
C4 . H41 . 0.950 no
O3 . H3 . 0.820 no
O6 . H6 . 0.820 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 103.8(8) yes
C2 . C1 . O1 . 119.7(3) yes
C2 . C1 . O2 . 116.1(3) yes
O1 . C1 . O2 . 124.1(4) yes
C1 . C2 . C2 3_656 109.8(5) yes
C1 . C2 . O3 . 112.4(3) yes
C2 3_656 C2 . O3 . 109.5(3) yes
C1 . C2 . H21 . 108.3 no
C2 3_656 C2 . H21 . 108.3 no
O3 . C2 . H21 . 108.5 no
C4 . C3 . O4 . 120.1(4) yes
C4 . C3 . O5 . 115.5(4) yes
O4 . C3 . O5 . 124.3(4) yes
C4 3_555 C4 . C3 . 106.8(5) yes
C4 3_555 C4 . O6 . 110.8(3) yes
C3 . C4 . O6 . 115.1(4) yes
C4 3_555 C4 . H41 . 108.0 no
C3 . C4 . H41 . 108.1 no
O6 . C4 . H41 . 107.9 no
C1 . O1 . Li2 4_545 150.3(4) yes
C2 . O3 . H3 . 110.1 no
C3 . O4 . Li1 . 152.4(4) yes
C3 . O5 . Li1 1_545 131.6(7) yes
C4 . O6 . H6 . 108.4 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 16:31:30
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 16:31:30
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 3 1 x .
7 1 5 x .
6 6 0 x .
-6 6 1 x .
6 6 1 x .
7 3 3 x .
7 1 4 x .
6 0 3 x .
-6 4 1 x .
7 1 6 x .
6 0 4 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TART07
_database_code_depnum_ccdc_archive 'CCDC 1473915'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'trans07 in C2'
_chemical_name_systematic        'Lithium l-tartrate'
_chemical_formula_moiety         'C4 H4 Li2 O6'

# Given Formula = C4 H4 Li2 O4 
# Dc =      1.67 Fooo =    264.00 Mu =      1.42 M =    129.96
# Found Formula = C4 H4 Li2 O6 
# Dc =      2.08 FOOO =    328.00 Mu =      1.92 M =    161.95

_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4660000

#end of refcif 
_cell_length_a                   14.126(8)
_cell_length_b                   4.8218(6)
_cell_length_c                   10.753(8)
_cell_angle_alpha                90
_cell_angle_beta                 135.162(18)
_cell_angle_gamma                90
_cell_volume                     516.4(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_int_tables_number      5

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk
_symmetry_space_group_name_Hall  'C 2y '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         161.95


_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      4
_cell_measurement_theta_max      20
_cell_measurement_temperature    293
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328
_exptl_absorpt_coefficient_mu    0.192

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4859
_diffrn_source                   synchrotron
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1959
_reflns_number_total             333
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 333 
# Theoretical number of reflections is about 1578 


_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         30.518
_diffrn_measured_fraction_theta_max 0.379

_diffrn_reflns_theta_full        25.940
_diffrn_measured_fraction_theta_full 0.394


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.85
_oxford_diffrn_Wilson_scale      0.33

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.18
_refine_diff_density_max         0.18


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         301
_refine_ls_number_restraints     23
_refine_ls_number_parameters     49
_oxford_refine_ls_R_factor_ref   0.0463
_refine_ls_wR_factor_ref         0.1128
_refine_ls_goodness_of_fit_ref   0.9913
_refine_ls_shift/su_max          0.0000456
_refine_ls_shift/su_mean         0.0000108


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        301
_refine_ls_R_factor_all          0.0463
_refine_ls_wR_factor_all         0.1128

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                292
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_gt          0.1104


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 1.44P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Li1 Li 0.1796(15) 0.7634(17) 0.4252(9) 0.0157(15) 1.0000 Uiso . . . . . .
Li2 Li 0.1785(17) 0.6721(15) -0.0543(9) 0.0150(16) 1.0000 Uiso . . . . . .
C1 C 0.4148(7) 0.6946(6) 0.2662(4) 0.0107(8) 1.0000 Uiso D . . . . .
C2 C 0.5259(4) 0.5905(7) 0.4558(4) 0.0104(8) 1.0000 Uiso D . . . . .
C3 C 0.1399(8) 0.2427(7) 0.2407(4) 0.0118(8) 1.0000 Uiso D . . . . .
C4 C 0.0772(4) 0.3408(7) 0.0619(4) 0.0108(8) 1.0000 Uiso D . . . . .
O1 O 0.3602(6) 0.5312(6) 0.1400(4) 0.0132(7) 1.0000 Uiso D . . . . .
O2 O 0.3856(6) 0.9449(6) 0.2474(4) 0.0135(7) 1.0000 Uiso D . . . . .
O3 O 0.5704(5) 0.3228(6) 0.4653(3) 0.0154(7) 1.0000 Uiso D . . . . .
O4 O 0.1613(6) 0.4099(6) 0.3472(3) 0.0121(7) 1.0000 Uiso D . . . . .
O5 O 0.1545(5) -0.0129(6) 0.2643(3) 0.0151(7) 1.0000 Uiso D . . . . .
O6 O 0.1235(6) 0.6018(6) 0.0623(4) 0.0159(7) 1.0000 Uiso D . . . . .
H6 H 0.1284 0.6946 0.1331 0.0500 1.0000 Uiso R . . . . .
H3 H 0.4921 0.2603 0.4038 0.0500 1.0000 Uiso R . . . . .
H21 H 0.6022 0.7181 0.5212 0.0120 1.0000 Uiso R . . . . .
H41 H 0.0975 0.2034 0.0165 0.0123 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.78(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 . O5 1_565 1.847(12) yes
Li1 . O4 . 1.835(10) yes
Li2 . O1 4_555 1.852(8) yes
C1 . C2 . 1.528(4) yes
C1 . O1 . 1.255(4) yes
C1 . O2 . 1.244(4) yes
C2 . C2 3_656 1.557(8) yes
C2 . O3 . 1.407(5) yes
C2 . H21 . 0.980 no
C3 . C4 . 1.512(5) yes
C3 . O4 . 1.250(5) yes
C3 . O5 . 1.246(4) yes
C4 . C4 3_555 1.552(8) yes
C4 . O6 . 1.417(5) yes
C4 . H41 . 0.980 no
O3 . H3 . 0.844 no
O6 . H6 . 0.842 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 1_565 Li1 . O4 . 104.1(6) yes
C2 . C1 . O1 . 119.9(3) yes
C2 . C1 . O2 . 116.4(3) yes
O1 . C1 . O2 . 123.7(3) yes
C1 . C2 . C2 3_656 109.4(5) yes
C1 . C2 . O3 . 112.5(3) yes
C2 3_656 C2 . O3 . 109.5(3) yes
C1 . C2 . H21 . 108.5 no
C2 3_656 C2 . H21 . 108.4 no
O3 . C2 . H21 . 108.4 no
C4 . C3 . O4 . 120.4(3) yes
C4 . C3 . O5 . 115.6(3) yes
O4 . C3 . O5 . 123.6(4) yes
C4 3_555 C4 . C3 . 106.9(5) yes
C4 3_555 C4 . O6 . 111.5(3) yes
C3 . C4 . O6 . 114.9(3) yes
C4 3_555 C4 . H41 . 107.6 no
C3 . C4 . H41 . 107.9 no
O6 . C4 . H41 . 107.7 no
C1 . O1 . Li2 4_545 149.7(4) yes
C2 . O3 . H3 . 90.1 no
C3 . O4 . Li1 . 151.9(5) yes
C3 . O5 . Li1 1_545 131.5(5) yes
C4 . O6 . H6 . 102.5 no


_iucr_refine_instructions_details 
;
#
# Punched on 26/02/16 at 14:11:35
#
#LIST     12                                                                    
BLOCK SCALE X'S  U[ISO] 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   6,X'S) H   (   6,X'S) 
END                                                                             
#
# Punched on 26/02/16 at 14:11:35
#
#LIST     16                                                                    
DIST   1.532,.01= C(1) TO C(2) 
DIST   1.251,.01= C(1) TO O(1) 
DIST   1.252,.01= C(1) TO O(2) 
DIST   1.564,.01= C(2) TO C(2,2,1,1,0,1) 
DIST   1.408,.01= C(2) TO O(3) 
DIST   1.528,.01= C(3) TO C(4) 
DIST   1.249,.01= C(3) TO O(4) 
DIST   1.253,.01= C(3) TO O(5) 
DIST   1.564,.01= C(4) TO C(4,2) 
DIST   1.409,.01= C(4) TO O(6) 
ANGL 120,1= O(1) TO C(1) TO C(2) 
ANGL 116,1= O(2) TO C(1) TO C(2) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 110,1= C(2,2,1,1,0,1) TO C(2) TO C(1) 
ANGL 113,1= O(3) TO C(2) TO C(1) 
ANGL 111,1= O(3) TO C(2) TO C(2,2,1,1,0,1) 
ANGL 120,1= O(4) TO C(3) TO C(4) 
ANGL 115,1= O(5) TO C(3) TO C(4) 
ANGL 125,1= O(5) TO C(3) TO O(4) 
ANGL 109,1= C(4,2) TO C(4) TO C(3) 
ANGL 114,1= O(6) TO C(4) TO C(3) 
ANGL 111,1= O(6) TO C(4) TO C(4,2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
5 1 3 x .
5 3 2 x .
-6 4 6 x .
6 4 3 x .
-7 5 1 x .
6 2 2 x .
-6 4 2 x .
6 2 4 x .
7 5 0 x .
6 2 5 x .
6 4 2 x .
-7 5 10 x .
7 1 5 x .
7 3 4 x .
7 3 5 x .
7 1 6 x .
6 0 4 x .
-6 4 1 x .
4 2 3 x .
2 0 4 x .
0 0 1 x .
-5 3 10 x .
-4 2 8 x .
0 4 1 x .
-2 4 1 x .
7 5 2 x .
6 2 6 x .
6 4 4 x .
-7 3 12 x .
7 5 1 x .
2 4 6 x .
2 2 6 x .

_chemical_name_common            'Lithium tartrate; dilithium tartrate'
