Hidden negative linear compressibility in lithium l-tartrate.
Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.; Physical chemistry chemical physics : PCCP 19 (2017) 3544–3549; doi:10.1039/c6cp08690j

data_7227388
_publ_section_title
;
 Hidden negative linear compressibility in lithium l-tartrate.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3544
_journal_page_last               3549
_journal_paper_doi               10.1039/c6cp08690j
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C4 H2 Li2 O6'
_chemical_formula_sum            'C4 H2 Li2 O6'
_chemical_formula_weight         159.94
_chemical_name_common            'Lithium tartrate; dilithium tartrate'
_chemical_name_systematic        'Lithium l-tartrate'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-02-12
_audit_creation_method           CRYSTALS_ver_14.61_build_5811
_audit_update_record
;
2016-04-13 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.84(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.075(3)
_cell_length_b                   4.9857(15)
_cell_length_c                   10.382(4)
_cell_measurement_reflns_used    206
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     581.3(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_pressure         680000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.349
_diffrn_measured_fraction_theta_max 0.341
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1916
_diffrn_reflns_theta_full        25.267
_diffrn_reflns_theta_max         26.320
_diffrn_reflns_theta_min         2.711
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         381
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.0000889
_refine_ls_shift/su_mean         0.0000292
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 29.9 41.2 12.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2333
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2333
_reflns_limit_h_max              13
_reflns_limit_h_min              -18
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                366
_reflns_number_total             385
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1202
_oxford_refine_ls_scale          0.497(5)
_oxford_reflns_number_all        381
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'becky in C2'
_cod_data_source_file            c6cp08690j2.cif
_cod_data_source_block           LTART04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227387--7227399.cif.
;
_cod_original_cell_volume        581.4(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7227388