1-Adeninium 2-Fluorobenzoate Monohydrate
Jai-nhuknan, J.; Karipides, A. G.; Cantrell, J. S.; Acta Crystallographica Section C 53 (1997) 454–455; doi:10.1107/S0108270196014825

data_2006029
_publ_section_title
;
 1-Adeninium 2-Fluorobenzoate Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              454
_journal_page_last               455
_journal_paper_doi               10.1107/S0108270196014825
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C5 H6 N5 1+, C7 H4 F O2 1-, H2 O'
_chemical_formula_sum            'C12 H12 F N5 O3'
_chemical_formula_weight         293.27
_chemical_name_common            adeninium-2-fluorobenzoatemonohydrate
_chemical_name_systematic
;
2-aminopurinium-2-fluorobenzoatemonohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.730(10)
_cell_angle_beta                 85.150(10)
_cell_angle_gamma                84.51(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2790(10)
_cell_length_b                   8.455(2)
_cell_length_c                   11.408(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      11.8
_cell_volume                     645.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'XPMA and ZORTEP (Zsolnai, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2399
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    'flotation in benzene/1-bromo-2-chlorobenzene'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0669P)^2^ + 0.1525P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.124
_refine_ls_wR_factor_obs         0.1161
_reflns_number_observed          2002
_reflns_number_total             2399
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1179.cif
_cod_data_source_block           ade2fben
_cod_database_code               2006029