Structural Diversity and Energetics in Anhydrous Lithium Tartrates: Experimental and Computational Studies of Novel Chiral Polymorphs and Their Racemic and Meso Analogues
Yeung, Hamish H.-M.; Kosa, Monica; Parrinello, Michele; Forster, Paul M.; Cheetham, Anthony K.; Crystal Growth & Design 11 (2011) 221–; doi:10.1021/cg101170k

data_4500166
_publ_section_title
;
 Structural Diversity and Energetics in Anhydrous Lithium Tartrates:
 Experimental and Computational Studies of Novel Chiral Polymorphs and
 Their Racemic and Meso Analogues
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              221
_journal_paper_doi               10.1021/cg101170k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '(Li 1+)2 (C4 H4 O6 2-)'
_chemical_formula_sum            'C4 H4 Li2 O6'
_chemical_formula_weight         161.95
_chemical_name_common            'Dilithium D,L-tartrate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.50(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.988(10)
_cell_length_b                   5.0193(14)
_cell_length_c                   15.020(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1181.1(10)
_computing_cell_refinement       'APEX2 (Bruker ,2007)'
_computing_data_collection       'APEX2 (Bruker ,2007)'
_computing_data_reduction        'APEX2 (Bruker ,2007)'
_computing_molecular_graphics
;   
'Ortep-3 for Windows (Farrugia, 1997), 
DIAMOND (Brandenburg, K., 1999) & 
Mercury (Macrae, C.F. et al., 2006)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'channel-cut Si(111)'
_diffrn_radiation_source         'bend magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77090
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+1.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                854
_reflns_number_total             1212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101170k_si_002.cif
_cod_data_source_block           5-Li2DLTartrate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500166