Three Polymorphs of 2-Amino-5-nitropyrimidine: Experimental Structures and Theoretical Predictions
Christer B. Aakeröy; Mark Nieuwenhuyzen; Sarah L. Price; Journal of the American Chemical Society 120 (1998) 8986–8993; doi:10.1021/ja981122i

data_4116828
_publ_section_title
;
 Three Polymorphs of 2-Amino-5-nitropyrimidine: Experimental Structures
 and Theoretical Predictions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8986
_journal_page_last               8993
_journal_paper_doi               10.1021/ja981122i
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C5 H5 N3 O2'
_chemical_formula_weight         139.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.63
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9170(10)
_cell_length_b                   6.940(2)
_cell_length_c                   17.507(3)
_cell_measurement_temperature    153(2)
_cell_volume                     594.5(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1692
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_obs          0.0576
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1263
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          568
_reflns_number_total             1051
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981122i_2.cif
_cod_data_source_block           form2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               4116828