Isoguanine dihydrochloride dihydrate
Bats, Jan W.; Nasiri, Hamid Reza; Schwalbe, Harald; Acta Crystallographica Section E 62 (2006) o2040–o2042; doi:10.1107/S1600536806014061

data_2208949
_publ_section_title
;
 Isoguanine dihydrochloride dihydrate
;
_journal_coeditor_code           LH2045
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2040
_journal_page_last               o2042
_journal_paper_doi               10.1107/S1600536806014061
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H7 N5 O 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C5 H7 N5 O 2+, 2Cl -, 2H2 O'
_chemical_formula_sum            'C5 H11 Cl2 N5 O3'
_chemical_formula_weight         260.09
_chemical_name_common
;
Isoguanine dihydrochloride dihydrate
;
_chemical_name_systematic
;
6-amino-2-oxo-1,2-dihydro-9H-purine-3,7-diium dichloride dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.713(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.896(3)
_cell_length_b                   9.120(3)
_cell_length_c                   13.077(3)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    154(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2100.6(10)
_computing_cell_refinement       'SAINT Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      154(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13739
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         31.1
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         309
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0424
_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^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2438
_reflns_number_total             3248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        2100.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208949
_cod_database_fobs_code          2208949