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_7228455
_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 H4.359 F0.641 N3 O1'
_chemical_formula_sum            'C4 H4.359 F0.641 N3 O'
_chemical_formula_weight         122.635
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.179(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.00808(9)
_cell_length_b                   9.43931(11)
_cell_length_c                   13.0306(2)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     1.54180
_cell_volume                     492.889(15)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Panalytical X?Pert PRO'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             253
_exptl_crystal_preparation
; 
anhydrate I crystals were obtained by dehydration the monohydrate over 
P2O5.
Powder X-ray diffraction (PXRD) patterns were obtained using an 
XPert 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        0.0441
_pd_proc_ls_prof_wR_expected     0.0336
_pd_proc_ls_prof_wR_factor       0.0605
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   1.798
_cod_data_source_file            c7ce00939a3.cif
_cod_data_source_block           cyt_fcyt_II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H4.359 F0.641 N3 O1'
_cod_database_code               7228455