Doxofyllinium tetrachloridoantimonate(III) monohydrate
Wan Xing Wei; Wen-Jie Feng; Bo-jiöng Zheng; Ying Chen; Zhi-Min Jin; Acta Crystallographica Section E 64 (2008) m167–m167; doi:10.1107/S1600536807065774

data_2217055
_publ_section_title
;
 Doxofyllinium tetrachloridoantimonate(III) monohydrate
;
_journal_coeditor_code           GG2051
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m167
_journal_page_last               m167
_journal_paper_doi               10.1107/S1600536807065774
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C11 H14 N4 O4) [Sb Cl4], H2 O'
_chemical_formula_moiety         'C11 H15 N4 O4 +, Cl4 Sb -, H2 O'
_chemical_formula_sum            'C11 H17 Cl4 N4 O5 Sb'
_chemical_formula_weight         548.85
_chemical_name_common
;
Doxofyllinium tetrachloridoantimonate(III) monohydrate
;
_chemical_name_systematic
;
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-3,7-dihydro-1H-purin-9-ium
tetrachloridoantimonate(III) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.7550(10)
_cell_angle_beta                 82.671(2)
_cell_angle_gamma                88.228(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9783(5)
_cell_length_b                   10.4727(5)
_cell_length_c                   11.0357(4)
_cell_measurement_reflns_used    4733
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.11
_cell_volume                     959.10(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9490
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.403
_refine_diff_density_min         -2.966
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                4151
_reflns_number_total             4399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2051.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H17 Cl4 N4 O5 Sb '
_cod_database_code               2217055
_cod_database_fobs_code          2217055