4-Amino-5-fluoropyrimidin-2(1H)-one–2-amino-5-fluoropyrimidin-4(3H)-one–water (1/1/1)
Hulme, Ashley T.; Tocher, Derek A.; Acta Crystallographica Section E 61 (2005) o2112–o2113; doi:10.1107/S1600536805018179

data_2206182
_publ_section_title
;4-Amino-5-fluoropyrimidin-2(1H)-one--2-amino-5-fluoropyrimidin-4(3H)-one--water
 (1/1/1)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2112
_journal_page_last               o2113
_journal_paper_doi               10.1107/S1600536805018179
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C4 H4 F N3 O, C4 H4 F N3 O, H2 O'
_chemical_formula_moiety         'C4 H4 F N3 O, C4 H4 F N3 O, H2 O'
_chemical_formula_sum            'C8 H10 F2 N6 O3'
_chemical_formula_weight         276.22
_chemical_name_systematic
;4-Amino-5-fluoropyrimidin-2(1H)-one--2-amino-5-fluoropyrimidin-4(3H)-one--water
(1/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.454(5)
_cell_angle_beta                 85.718(5)
_cell_angle_gamma                77.096(4)
_cell_formula_units_Z            2
_cell_length_a                   5.4122(16)
_cell_length_b                   8.447(2)
_cell_length_c                   12.083(4)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0995
_cell_measurement_theta_min      2.986
_cell_volume                     536.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4532
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0364P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1884
_reflns_number_total             2405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6169.cif
_cod_data_source_block           I
_cod_database_code               2206182
_cod_database_fobs_code          2206182