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_2017103
_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          '2C5 H7 N5 2+ , C2 O4 2- , 2Cl -'
_chemical_formula_moiety         '2(C5 H7 N5 2+), C2 O4 2-, 2(Cl -)'
_chemical_formula_sum            'C12 H14 Cl2 N10 O4'
_chemical_formula_weight         433.24
_chemical_name_common            'adeninium hemioxalate chloride'
_chemical_name_systematic
;
adeninium hemioxalate chloride
;
_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                 96.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3758(4)
_cell_length_b                   17.1354(15)
_cell_length_c                   11.1188(10)
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.19
_cell_volume                     828.24(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7683
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.222
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0573P)^2^+0.2435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1411
_reflns_number_total             1455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3126.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C5 H7 N5 2+ , 0.5C2 O4 2- , Cl -'
_cod_original_formula_iupac      'C5 H7 N5 2+ , 0.5C2 O4 2- , Cl -'
_cod_original_formula_sum        'C6 H7 Cl N5 O2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     216.62
_cod_database_code               2017103
_cod_database_fobs_code          2017103