Hydrogen bonding in (2<i>R</i>,3<i>R</i>)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric acid dimethyl ether]
Gerkin, Roger E.; Acta Crystallographica Section C 55 (1999) 209–211; doi:10.1107/S0108270198012694

data_2008148
_publ_section_title
;
 Hydrogen bonding in (2<i>R</i>,3<i>R</i>)-(+)-2,3-dimethoxybutanedioic
 acid [(+)-tartaric acid dimethyl ether]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              209
_journal_page_last               211
_journal_paper_doi               10.1107/S0108270198012694
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H10 O6 '
_chemical_formula_sum            'C6 H10 O6'
_chemical_formula_weight         178.14
_chemical_name_common            '(+)-tartaric acid dimethyl ether'
_chemical_name_systematic        '(2R,3R)-(+)-2,3-dimethoxybutanedioic acid'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.147(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0863(5)
_cell_length_b                   4.3394(6)
_cell_length_c                   13.2126(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.5
_cell_volume                     406.29(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation,1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  AFC-5S
_diffrn_measurement_method       '\w/2\q scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            706
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        ' +- 0.8 (ave. max. rel. intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         659
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          '< 0.01'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_gt                569
_reflns_number_total             659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fr1158.cif
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
6 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        406.29(6)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2008148