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

data_2017404
_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 , 0.5C4 H9 N O'
_chemical_formula_moiety         'C4 H4 F N3 O , 0.5C4 H9 N O'
_chemical_formula_sum            'C6 H8.5 F N3.5 O1.5'
_chemical_formula_weight         172.67
_chemical_name_systematic
;
5-fluorocytosine dimethylacetamide hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                90.204(13)
_cell_angle_beta                 104.336(12)
_cell_angle_gamma                107.774(12)
_cell_formula_units_Z            4
_cell_length_a                   7.7247(12)
_cell_length_b                   8.2840(13)
_cell_length_c                   13.238(2)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      3.63
_cell_volume                     778.7(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.989
_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  0.1689
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0992P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                1647
_reflns_number_total             2911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3347.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C6 H8.5 F1 N3.5 O1.5'
_cod_database_code               2017404
_cod_database_fobs_code          2017404