Migration of the proton in the strong O—H···O hydrogen bond in urea‒phosphoric acid (1/1)
Wilson, Chick C.; Acta Crystallographica Section B 57 (2001) 435–439; doi:10.1107/S0108768100018875

data_2103632
_publ_section_title
;
 Migration of the proton in the strong O---H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bond in urea--phosphoric acid (1/1)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               439
_journal_paper_doi               10.1107/S0108768100018875
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C H7 N2 O5 P'
_chemical_formula_weight         158.0
_chemical_name_common            'Urea-phosphoric acid'
_chemical_name_systematic
;
Urea-phosphoric acid 1:1 complex
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.648
_cell_length_b                   7.467
_cell_length_c                   8.976
_cell_measurement_reflns_used    25
_cell_measurement_temperature    335.0(10)
_cell_volume                     1182.836
_computing_molecular_graphics    'ORTEP (Johnson, 1994)'
_computing_structure_refinement  'GSAS (Larsen & von Dreele, 1994)'
_diffrn_ambient_temperature      335.0(10)
_diffrn_measurement_device       SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_av_sigmaI/netI    .0394
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1395
_exptl_absorpt_coefficient_mu    '1.960, at 1 Angstrom'
_exptl_absorpt_correction_T_max  .78
_exptl_absorpt_correction_T_min  .36
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
 and it is calculated as:
          mu = 1.00 + 0.96 * lambda  [cm^-1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prisms'
_exptl_crystal_F_000             26.58
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         .933
_refine_diff_density_min         -.915
_refine_ls_extinction_coef       8.410
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          .101
_refine_ls_R_factor_gt           .101
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .163
_reflns_number_observed          553
_reflns_number_total             553
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            an0570.cif
_cod_data_source_block           335K
_cod_depositor_comments
;
 Correcting the ATOM_TYPE loop after consulting the original supplementary
 data.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1182.8
_cod_database_code               2103632