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_7243373
_publ_section_title
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 A quantum crystallographic approach to short hydrogen bonds.
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_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         'C7 H3 N2 O6, C3 H9 N2 O1'
_chemical_formula_sum            'C10 H12 N4 O7'
_chemical_formula_weight         300.24
_chemical_name_systematic        'N,N-dimethylurea 2,4-dinitrobenzoate 1:1'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-03-05 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.17290(10)
_cell_length_b                   5.81570(10)
_cell_length_c                   22.95360(10)
_cell_measurement_reflns_used    66838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.29531120516937
_cell_measurement_theta_min      1.712512902041655
_cell_volume                     2559.41(5)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.9-g0c59d74b8-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing.data_reduction
'DIALS 2.2.2-ga00882522-release (Winter, G. et al., 2018)'
_computing_molecular_graphics    MercuryTM
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    SHELXS-2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            12379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         46.351
_diffrn_reflns_theta_min         1.720
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.082
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol, acetonitrile'
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.019
_refine_ls_shift/su_max          0.01225
_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         0.042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9192
_reflns_number_total             12379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00355k2.cif
_cod_data_source_block           system_2_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_database_code               7243373
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.998
_exptl_sortav_scale_factor_max   1.771
_exptl_sortav_scale_factor_min   0.247
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
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