Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pKaRule
da Silva, Cecília C. P.; Pepino, Rebeka de O.; de Melo, Cristiane C.; Tenorio, Juan C.; Ellena, Javier; Crystal Growth & Design 14 (2014) 4383–; doi:10.1021/cg500502j

data_4511825
_publ_section_title
;
 Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the
 pKaRule
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4383
_journal_paper_doi               10.1021/cg500502j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C4 H4 F N3 O, 0.5(C6 H10 O4)'
_chemical_formula_sum            'C7 H9 F N3 O3'
_chemical_formula_weight         202.17
_chemical_name_common            'Cocrystal 5FC adipic acid'
_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
_cell_angle_alpha                86.411(6)
_cell_angle_beta                 80.757(6)
_cell_angle_gamma                71.970(6)
_cell_formula_units_Z            2
_cell_length_a                   5.2742(5)
_cell_length_b                   6.6650(7)
_cell_length_c                   12.8441(13)
_cell_measurement_temperature    100.0(2)
_cell_volume                     423.72(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6153
_diffrn_reflns_theta_full        25.8
_diffrn_reflns_theta_max         25.8
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.  
;
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.4675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1383
_reflns_number_total             1624
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500502j_si_001.cif
_cod_data_source_block           ADIPIC
_cod_depositor_comments
'Adding full bibliography for 4511824--4511829.cif.'
_cod_original_cell_volume        423.72(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511825