The 1:1 complex of cytosine and 5-fluorouracil monohydrate revisited
Gustavo Portalone; Marcello Colapietro; Acta Crystallographica Section C 63 (2007) o423–o425; doi:10.1107/S0108270107026649

data_2016035
_publ_section_title
;
 The 1:1 complex of cytosine and 5-fluorouracil monohydrate revisited
;
_journal_coeditor_code           GD3108
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o423
_journal_page_last               o425
_journal_paper_doi               10.1107/S0108270107026649
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H5 N3 O, C4 H3 F N2 O2, H2 O'
_chemical_formula_moiety         'C4 H5 N3 O, C4 H3 F N2 O2, H2 O'
_chemical_formula_sum            'C8 H10 F N5 O4'
_chemical_formula_weight         259.21
_chemical_name_common
;
cytosine--5-fluorouracil--water (1/1/1)
;
_chemical_name_systematic
;
4-amino-2-hydroxypyrimidine--2,4-dihydroxy-5-fluoropyrimidine--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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.562(5)
_cell_angle_beta                 91.055(7)
_cell_angle_gamma                101.331(7)
_cell_formula_units_Z            2
_cell_length_a                   4.26290(10)
_cell_length_b                   9.5372(5)
_cell_length_c                   13.9639(9)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     542.22(5)
_computing_cell_refinement       XCS
_computing_data_collection       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_reduction        XCS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Huber CS four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4833
_diffrn_reflns_theta_full        34.00
_diffrn_reflns_theta_max         34.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      1.591
_exptl_crystal_density_method    'flotation in n-hexane/bromoform solution'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2901
_reflns_number_total             4399
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gd3108.cif
_cod_data_source_block           I
_cod_database_code               2016035
_cod_database_fobs_code          2016035