Co-crystallization and polymorphic behaviour of 5-fluorouracil
Enkelmann, Dennis D.; Handelmann, Jens; Schauerte, Carsten; Merz, Klaus; CrystEngComm 21 (2019) 2130–; doi:10.1039/C8CE01692E

data_7231792
_publ_section_title
;
 Co-crystallization and polymorphic behaviour of 5-fluorouracil
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2130
_journal_paper_doi               10.1039/C8CE01692E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C7 H10 F N2 O5'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
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_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                87.32(4)
_cell_angle_beta                 83.90(4)
_cell_angle_gamma                71.23(2)
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_cell_length_b                   6.392(8)
_cell_length_c                   15.823(18)
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_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      24.993
_cell_measurement_theta_min      3.591
_cell_volume                     481.8(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.591
_exptl_absorpt_coefficient_mu    0.141
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1669
_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1330
_reflns_number_total             1669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01692e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7231792--7231793.cif.'
_cod_database_code               7231792
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.972
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_shelx_res_checksum              93881