Prediction and Experimental Validation of Solid Solutions and Isopolymorphs of Cytosine/5-Flucytosine
Braun, Doris Elfriede; Griesser, Ulrich J.; CrystEngComm  (2017) –; doi:10.1039/C7CE00939A

data_7228454
_publ_section_title
;
 Prediction and Experimental Validation of Solid Solutions and
 Isopolymorphs of Cytosine/5-Flucytosine
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00939A
_journal_year                    2017
_chemical_formula_moiety         'C4 H4.393 F0.607 N3 O1'
_chemical_formula_sum            'C4 H4.393 F0.607 N3 O'
_chemical_formula_weight         122.023
_chemical_name_common            'cytosine/5-flucytosine solid solution I'
_chemical_name_systematic
;
4-aminopyrimidin-2(1H)-one/4-amino-5-fluoro-pyrimidin-2(1H)-one
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.67372(5)
_cell_length_b                   6.67372(5)
_cell_length_c                   23.6290(3)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     1.54180
_cell_volume                     1052.401(17)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical X?Pert PRO'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             503
_exptl_crystal_preparation
; 
anhydrate I crystals were obtained by slurry experiments in nBuOH 
in between 283 to 313 K.
Powder X-ray diffraction (PXRD) patterns were obtained using an 
X?Pert PRO diffractometer (PANalytical, Almelo, NL) equipped with 
a theta/theta coupled goniometer in transmission geometry, programmable 
XYZ stage with well plate holder, Cu-Ka1,2 radiation source with 
a focussing mirror and a solid state PIXcel detector. The patterns 
were recorded at a tube voltage of 40 kV and tube current of 40 mA, 
applying a step size of 2theta = 0.013? with 400 s per step in the 2theta 
range between 2? and 70? Collection was made at room temperature.   
;
_pd_char_colour                  colourless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        69.98157
_pd_meas_2theta_range_min        2.00457
_pd_meas_number_of_points        5230
_pd_proc_ls_background_function  Chebychev
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.0451
_pd_proc_ls_prof_wR_expected     0.0317
_pd_proc_ls_prof_wR_factor       0.0629
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.9830
_cod_data_source_file            c7ce00939a2.cif
_cod_data_source_block           cyt_fcyt_I
_cod_original_cell_volume        1052.40(2)
_cod_original_formula_sum        'C4 H4.393 F0.607 N3 O1'
_cod_database_code               7228454