Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid
Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard; CrystEngComm 23 (2021) 1052–1058; doi:10.1039/D0CE01425G

data_7241734
_publ_section_title
;
 Displacement parameters from density-functional theory and their
 validation in the experimental charge density of tartaric acid
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1052
_journal_page_last               1058
_journal_paper_doi               10.1039/D0CE01425G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C4 H6 O6'
_chemical_formula_sum            'C4 H6 O6'
_chemical_formula_weight         150.09
_chemical_name_systematic        'RR-tartaric acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '26-May-05 T12:21:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.434(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1757(2)
_cell_length_b                   5.9211(2)
_cell_length_c                   7.7084(3)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.6
_cell_measurement_theta_min      2.7
_cell_volume                     277.212(17)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS '
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.520
_diffrn_reflns_theta_min         2.687
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.025
_refine_ls_R_Fsqd_factor         0.037
_refine_ls_shift/su_max          0.00003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.02 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                5787
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01425g2.cif
_cod_data_source_block           1mm
_cod_depositor_comments
'Adding full bibliography for 7241734--7241735.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241734
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.966