A quantum crystallographic approach to short hydrogen bonds.
Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R.; CrystEngComm 23 (2021) 6180–6190; doi:10.1039/d1ce00355k

data_7243376
_publ_section_title
;
 A quantum crystallographic approach to short hydrogen bonds.
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6180
_journal_page_last               6190
_journal_paper_doi               10.1039/d1ce00355k
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C1 H1 O2, C3 H8 N2 O1'
_chemical_formula_sum            'C4 H9 N2 O3'
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_chemical_name_systematic        'N,N'-dimethylurea oxalic acid 2:1'
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_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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'DIALS 2theta refinement, DIALS 1.14.9-g0c59d74b8-release'
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DIALS 1.14.9-g0c59d74b8-release (Winter, G. et al., 2018)
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_computing_molecular_graphics    MercuryTM
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_diffrn_measured_fraction_theta_max 0.977
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
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_diffrn_source                   Synchrotron
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_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
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'Re-crystallisation from solvent: ethanol'
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_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.026
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4702
_reflns_number_total             9065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00355k2.cif
_cod_data_source_block           system_1_XD
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243373--7243378.cif.
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_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.998
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