Two New Structures of 5-Nitrouracil
Kennedy, Alan R.; Okoth, Maurice O.; Sheen, David B.; Sherwood, John N.; Vrcelj, Ranko M.; Acta Crystallographica Section C 54 (1998) 547–550; doi:10.1107/S0108270197016521

data_2007153
_publ_section_title
;
 Two New Structures of 5-Nitrouracil
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              547
_journal_page_last               550
_journal_paper_doi               10.1107/S0108270197016521
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H3 N3 O4 '
_chemical_formula_sum            'C4 H3 N3 O4'
_chemical_formula_weight         157.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8730(10)
_cell_length_b                   9.6930(10)
_cell_length_c                   10.4561(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      22.3
_cell_volume                     577.38(13)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1770
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             320.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       '1.00(14) x 10^-5^'
_refine_ls_extinction_method
;
Zachariasen (1968) type 2, Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   1.950
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          .0363
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_obs         .0506
_reflns_number_observed          1154
_reflns_number_total             1627
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1206.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        577.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H3 N3 O4 '
_cod_database_code               2007153