Revisiting a natural wine salt: calcium (2R,3R)-tartrate tetrahydrate.
Polo, Alvaro; Soriano, Alejandro; Rodríguez, Ricardo; Macías, Ramón; García-Orduña, Pilar; Sanz Miguel, Pablo J.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624008015

data_2312617
_publ_section_title
;
 Revisiting a natural wine salt: calcium (2R,3R)-tartrate tetrahydrate.
;
_journal_coeditor_code           DG3060
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624008015
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ca (C4 H4 O6) (H2 O)2], 2H2 O1'
_chemical_formula_moiety         'C4 H8 Ca O8, 2(H2 O)'
_chemical_formula_sum            'C4 H12 Ca O10'
_chemical_formula_weight         260.22
_chemical_name_common
;
Calcium (2<i>R</i>,3<i>R</i>)-tartrate tetrahydrate
;
_chemical_name_systematic
;
Poly[[diaqua[\m~4~-(2<i>R</i>,3<i>R</i>)-2,3-dihydroxybutanedioato]calcium(II)]
dihydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1587(4)
_cell_length_b                   9.5551(4)
_cell_length_c                   10.5041(5)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      4.81
_cell_volume                     919.24(7)
_computing_cell_refinement
;
SAINT in APEX3 (Bruker, 2016)
;
_computing_data_collection
;
SAINT in APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT in APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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XCIF in PLATON (Spek, 2020)
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_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47365
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.882
_diffrn_source                   'Mo microsource'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 937 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.023(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                2268
_reflns_number_total             2275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3060.cif
_cod_data_source_block           I
_cod_database_code               2312617
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              55275
_shelx_res_checksum              94534