X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate
Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan; Acta Crystallographica Section B 78 (2022) 397–415; doi:10.1107/S2052520622004103

data_2108998
_publ_section_title
;
 X-ray constrained wavefunctions based on Hirshfeld atoms. II.
 Reproducibility of electron densities in crystals of \a-oxalic acid
 dihydrate
;
_journal_coeditor_code           SO5075SUP1
_journal_issue                   '3 Part 1'
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              397
_journal_page_last               415
_journal_paper_doi               10.1107/S2052520622004103
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C2 H2 O4, 2(H2 O)'
_chemical_formula_sum            'C2 H6 O6'
_chemical_formula_weight         126.07
_chemical_name_common            oxalic
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_creation_date             2021-11-11
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_cell_angle_alpha                90.000000(0)
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_cell_formula_units_Z            2
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_cell_length_b                   3.4921(2)
_cell_length_c                   11.8409(7)
_cell_measurement_temperature    100
_cell_volume                     244.63(3)
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.317295
_exptl_absorpt_correction_type   none
_refine_diff_density_max         0.099100
_refine_diff_density_min         -0.159377
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.3431
_refine_ls_goodness_of_fit_gt    1.3431
_refine_ls_goodness_of_fit_ref   1.3431
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_reflns         29251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0180
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_refine_ls_shift/su_max          0.0075
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0226
_refine_ls_wR_factor_gt          0.0226
_refine_ls_wR_factor_ref         0.0226
_reflns_d_resolution_high        5.916151
_reflns_d_resolution_low         0.416343
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                29251
_reflns_number_total             29251
_reflns_threshold_expression     'F>0 and F/u(F)>4.0 and |F_calc|>10^-3^'
_cod_data_source_file            so5075sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_database_code               2108998
_qcr_software                    Tonto
_qcr_software_version            '21.08.04 v. 80723374'
_qcr_software_platform           Linux-5.11.0-25-generic
_qcr_software_build_date         '2021-08-04 14:07'
_qcr_software_website            https://github.com/dylan-jayatilaka/tonto
_qcr_calc_method                 Hartree-Fock
_qcr_calc_spinorbital_kind       restricted
_qcr_calc_gaussian_basis_set     def2-SVP
_qcr_calc_gaussian_basis_set_kind cartesian
_qcr_calc_basis_max_l            2
_qcr_calc_unit                   'See _atom_site_* in tonto.cif2'
_qcr_calc_unit_spin_multiplicity 1
_qcr_calc_unit_n_electrons       106
_qcr_calc_unit_n_alpha_electrons 53
_qcr_calc_unit_n_beta_electrons  53
_refine_ls_kind                  'Hirshfeld atom refinement (HAR)'
_refine_ls_method_description
;
   S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky
   and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379
;
_refine_qcr_psi_constraint       none
_refine_ls_svd_threshold         0.1E-02
_refine_ls_coordinate_system     cartesian
_refine_ls_r_factor_ref          0.0180
_refine_ls_chi2                  1.8040
_refine_ls_shift/su_conv_tol     0.0100
_refine_ls_shift/su_max_mean     0.0011
_refine_ls_shift/su_max_par      'O2 Uxy'
_shelx_f_calc_maximum            60.410054