Supramolecular hydrogen-bonded networks in adeninium phenylacetate phenylacetic acid monohydrate and adeninium 3-carboxypropionate monohydrate
Balasubramanian Sridhar; Krishnan Ravikumar; Acta Crystallographica Section C 63 (2007) o415–o418; doi:10.1107/S0108270107024493

data_2016033
_publ_section_title
;
 Supramolecular hydrogen-bonded networks in adeninium phenylacetate
 phenylacetic acid monohydrate and adeninium 3-carboxypropionate
 monohydrate
;
_journal_coeditor_code           GA3054
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o415
_journal_page_last               o418
_journal_paper_doi               10.1107/S0108270107024493
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 N5 + , C4 H3 O4 - , H2 O'
_chemical_formula_moiety         'C5 H6 N5 + , C4 H3 O4 - , H2 O'
_chemical_formula_sum            'C9 H11 N5 O5'
_chemical_formula_weight         269.23
_chemical_name_common            'Adeninium succinate hydrate'
_chemical_name_systematic
;
adeninium 3-carboxypropionate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.503(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.539(3)
_cell_length_b                   17.149(6)
_cell_length_c                   7.450(3)
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.47
_cell_volume                     1198.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1934
_reflns_number_total             2112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3054.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016033
_cod_database_fobs_code          2016033