Bis(4,4'-bipyridin-1-ium) bis(5-fluorouracil-1-acetate) monohydrate
Mao-Lin Hu; Acta Crystallographica Section E 61 (2005) o3063–o3065; doi:10.1107/S1600536805026851

data_2206620
_publ_section_title
;
 Bis(4,4'-bipyridin-1-ium) bis(5-fluorouracil-1-acetate) monohydrate
;
_journal_coeditor_code           AT6028
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3063
_journal_page_last               o3065
_journal_paper_doi               10.1107/S1600536805026851
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2C10 H9 N2 +, 2C6 H4 F N2 O4 -, H2 O'
_chemical_formula_moiety         '2C10 H9 N2 +, 2C6 H4 F N2 O4 -, H2 O'
_chemical_formula_sum            'C32 H28 F2 N8 O9'
_chemical_formula_weight         706.62
_chemical_name_common
'Bis(4,4'-bipyridin-1-ium) bis(5-fluorouracil-1-acetate) monohydrate '
_chemical_name_systematic
;
bis(4,4'-bipyridin-1-ium)
bis(5-fluoro-1,2,3,6-tetrahydro-2,6-dioxopyrimidine-3-acetate) monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.826(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2530(15)
_cell_length_b                   4.9385(5)
_cell_length_c                   25.868(2)
_cell_measurement_reflns_used    1246
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.81
_cell_volume                     1579.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7788
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.8989P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.176
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                2156
_reflns_number_total             2783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2206620
_cod_database_fobs_code          2206620