Supramolecular hydrogen-bonded networks in adeninediium hemioxalate chloride and adeninium semioxalate hemi(oxalic acid) monohydrate
Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu; Acta Crystallographica Section C 65 (2009) o202–o206; doi:10.1107/S0108270109011780

data_2017104
_publ_section_title
;
 Supramolecular hydrogen-bonded networks in adeninediium hemioxalate
 chloride and adeninium semioxalate hemi(oxalic acid) monohydrate
;
_journal_coeditor_code           LN3126
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o202
_journal_page_last               o206
_journal_paper_doi               10.1107/S0108270109011780
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C5 H6 N5 + , C2 H O4 - , 0.5C2 H2 O4 , H2 O'
_chemical_formula_moiety         'C5 H6 N5 + , C2 H O4 - , 0.5C2 H2 O4 , H2 O'
_chemical_formula_sum            'C8 H10 N5 O7'
_chemical_formula_weight         288.21
_chemical_name_common
;
Adeninium oxalate hemioxalic acid hydrate
;
_chemical_name_systematic
;
adeninium oxalate hemi(oxalic acid) 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                 98.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.6222(3)
_cell_length_b                   28.131(3)
_cell_length_c                   11.1101(10)
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.35
_cell_volume                     1119.06(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0490P)^2^+0.5164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1891
_reflns_number_total             1982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3126.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_cell_volume        1119.05(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017104
_cod_database_fobs_code          2017104