New pseudopolymorphs of 5-fluorocytosine
Tutughamiarso, Maya; Bolte, Michael; Egert, Ernst; Acta Crystallographica Section C 65 (2009) o574–o578; doi:10.1107/S010827010903950X

data_2017405
_publ_section_title
;
 New pseudopolymorphs of 5-fluorocytosine
;
_journal_coeditor_code           SK3347
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o574
_journal_page_last               o578
_journal_paper_doi               10.1107/S010827010903950X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H4 F N3 O , 0.5H2 O'
_chemical_formula_moiety         'C4 H4 F N3 O , 0.5H2 O'
_chemical_formula_sum            'C4 H5 F N3 O1.5'
_chemical_formula_weight         138.11
_chemical_name_systematic
;
5-fluorocytosine hemihydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.474(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.7039(13)
_cell_length_b                   12.4546(10)
_cell_length_c                   13.7921(14)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      3.38
_cell_volume                     2280.2(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
;
Mercury (Version 2.2; Macrae <i>et al.</i>,  2008) and XP (Sheldrick,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.666
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1631
_reflns_number_total             2141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3347.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C4 H5 F1 N3 O1.5'
_cod_database_code               2017405
_cod_database_fobs_code          2017405