Experimental electron density of urea–phosphoric acid (1/1) at 100K
Rodrigues, Bernardo Lages; Tellgren, Roland; Fernandes, Nelson G.; Acta Crystallographica Section B 57 (2001) 353–358; doi:10.1107/S0108768101004359

data_2103644
_publ_section_title
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 Experimental electron density of urea--phosphoric acid (1/1) at 100K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1107/S0108768101004359
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     H~3~PO~4~.CO(NH~2~)~2~
_chemical_formula_sum            'C H7 N2 O5 P'
_chemical_formula_weight         159.0
_chemical_name_systematic        'urea phosphate'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4527(7)
_cell_length_b                   7.4465(5)
_cell_length_c                   8.9589(4)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    100
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1164.31(9)
_computing_cell_refinement       'XSCANS(Siemens, 1991)'
_computing_data_collection       'XSCANS(Siemens, 1991)'
_computing_data_reduction        'P4red(Lundgren, 1982)'
_computing_molecular_graphics
'ORTEP3 (Burnet and Johnson, 1996) and FOPLOT(Lundgren, 1982)'
_computing_publication_material  'Ms-DOS 6.0 editor'
_computing_structure_refinement  'DUPALS(Lundgren, 1982)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'SIEMENS P4'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0134
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8472
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 'each 400 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .431
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'almost spherical'
_exptl_crystal_F_000             656.0
_exptl_crystal_size_rad          .19
_refine_diff_density_max         .61
_refine_diff_density_min         -.62
_refine_ls_extinction_method     'see text'
_refine_ls_goodness_of_fit_ref   .69
_refine_ls_hydrogen_treatment    'hydrogen fixed from neutron'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         7257
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          .0963
_refine_ls_R_factor_gt           .0577
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+0.0068Fo^2^+34.9\l/sen(\q)-0.00055Fo^2^\l/sen(\q)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0530
_reflns_number_gt                7257
_reflns_number_total             7433
_reflns_threshold_expression     I>0.0\s(I)
_cod_data_source_file            ca0006.cif
_cod_data_source_block           X-ray
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '100 K' was changed to '100' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+0.0068Fo^2^+34.9\l/sen(\q)-0.00055Fo^2^\l/sen(\q)]'
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^)+0.0068Fo^2^+34.9\l/sen(\q)-0.00055Fo^2^\l/sen(\q)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C1 H7 N2 O5 P1'
_cod_database_code               2103644