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_2103643
_publ_section_title
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 Experimental electron density of urea--phosphoric acid (1/1) at 100K
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_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
_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                   17.43(2)
_cell_length_b                   7.43(2)
_cell_length_c                   8.97(2)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      18.9
_cell_volume                     1161(4)
_computing_data_reduction        'ARACOR (Lundgren, 1982)'
_computing_molecular_graphics    'ORTEP 3(Burnet & Johnson, 1996)'
_computing_publication_material  'Ms-DOS 6.0 editor'
_computing_structure_refinement  'DUPALS (Lundgren, 1982)'
_computing_structure_solution    'DUPALS (Lundgren, 1982)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Huber four circle'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  'Cu(220) double system'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Studsvik (Sweden) reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.207
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1762
_diffrn_reflns_theta_max         52
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        'less than 2%'
_diffrn_standards_interval_count 'each 30 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  .66
_exptl_absorpt_correction_T_min  .55
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             656
_exptl_crystal_size_max          3.8
_exptl_crystal_size_mid          2.2
_exptl_crystal_size_min          1.0
_refine_diff_density_max         .38
_refine_diff_density_min         -.19
_refine_ls_extinction_method     'see text'
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    'refined anisotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.20
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .053
_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^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .053
_reflns_number_gt                1579
_reflns_number_total             1599
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            ca0006.cif
_cod_data_source_block           neutron
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2103643