Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study.
Ventruti, Gennaro; Scordari, Fernando; Bellatreccia, Fabio; Della Ventura, Giancarlo; Sodo, Armida; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 68–73; doi:10.1107/S2052520614027516

data_2310163
_publ_section_title
;
 Calcium tartrate esahydrate, CaC4H4O6&#x00B7;6H2O: a structural and
 spectroscopic study.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           BP5075
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              68
_journal_page_last               73
_journal_paper_doi               10.1107/S2052520614027516
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'C4 H16 Ca O12'
_chemical_formula_weight         296.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.73900(10)
_cell_length_b                   12.8030(2)
_cell_length_c                   5.82900(10)
_cell_measurement_temperature    293(2)
_cell_volume                     577.551(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8303
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         3.076
_exptl_absorpt_coefficient_mu    0.601
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.188
_refine_ls_abs_structure_details
;
 Flack x determined using 679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.173(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.680
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.679
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1700
_reflns_number_total             1759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5075sup1.cf
_cod_data_source_block           I
_cod_database_code               2310163
_cod_database_fobs_code          2310163
_shelx_hkl_checksum              91221
_shelx_res_checksum              46572
_shelxl_version_number           .2013