Hexaaquazinc(II) bis[trichloro(3,7-dihydro-1,3,7-trimethyl-1<i>H</i>-purine-2,6-dione-κ<i>N</i>^9^)zincate(II)] dihydrate
Zhi-Min Jin; Hai Feng; Li Li; Hao Su; Cheng-Xiang Tong; Acta Crystallographica Section E 61 (2005) m1849–m1851; doi:10.1107/S1600536805026309

data_2206680
_publ_section_title
;Hexaaquazinc(II)
 bis[trichloro(3,7-dihydro-1,3,7-trimethyl-1<i>H</i>-purine-2,6-dione-\k<i>N</i>^9^)zincate(II)]
 dihydrate
;
_journal_coeditor_code           DN6245
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1849
_journal_page_last               m1851
_journal_paper_doi               10.1107/S1600536805026309
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Zn (H2 O)6 ] [Zn Cl3 (C8 H10 N4 O2)]2, 2H2 O'
_chemical_formula_moiety         'H12 O6 Zn 2+, 2C8 H10 Cl3 N4 O2 Zn -, 2H2 O'
_chemical_formula_sum            'C16 H36 Cl6 N8 O12 Zn3'
_chemical_formula_weight         941.40
_chemical_name_systematic
;
Hexaaquazinc(II)
bis[trichloro(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-
dione-\kN^9^)zincate(II)] dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.5080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8699(6)
_cell_length_b                   19.7245(13)
_cell_length_c                   10.8701(7)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.60
_cell_measurement_theta_min      2.26
_cell_volume                     1769.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9304
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.441P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2841
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206680
_cod_database_fobs_code          2206680