Synthon polymorphs of 1 : 1 co-crystal of 5-fluorouracil and 4-hydroxybenzoic acid: their relative stability and solvent polarity dependence of grinding outcomes
Li, Song; Chen, Jia-Mei; Lu, Tong-Bu; CrystEngComm 16 (2014) 6450–; doi:10.1039/c4ce00221k

data_7217044
_publ_section_title
;
 Synthon polymorphs of 1&#x2009;:&#x2009;1 co-crystal of 5-fluorouracil
 and 4-hydroxybenzoic acid: their relative stability and solvent polarity
 dependence of grinding outcomes
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6450
_journal_paper_doi               10.1039/c4ce00221k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C11 H9 F N2 O5'
_chemical_formula_weight         268.20
_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           SHELXL-97
_cell_angle_alpha                67.906(10)
_cell_angle_beta                 86.057(8)
_cell_angle_gamma                78.308(8)
_cell_formula_units_Z            2
_cell_length_a                   6.8225(6)
_cell_length_b                   8.6115(9)
_cell_length_c                   10.7203(12)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      64.7560
_cell_measurement_theta_min      4.4330
_cell_volume                     571.46(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3293
_diffrn_reflns_theta_full        62.94
_diffrn_reflns_theta_max         62.94
_diffrn_reflns_theta_min         4.45
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                1387
_reflns_number_total             1808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00221k2.cif
_cod_data_source_block           exp_6273
_cod_original_cell_volume        571.46(10)
_cod_database_code               7217044