Diaquabis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7<i>H</i>-purinato-κ<i>N</i>^7^)copper(II) dihydrate
Deng, Ji-Hua; Xiong, Zhi-Xing; Yi, Yan-Ping; Yuan, Lin; Guo, Hui-Rui; Guo, Meng-Ping; Liu, Lin; Acta Crystallographica Section E 64 (2008) m1159–m1160; doi:10.1107/S160053680802549X

data_2219231
_publ_section_title
;Diaquabis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7<i>H</i>-purinato-\k<i>N</i>^7^)copper(II)
 dihydrate
;
_journal_coeditor_code           BG2201
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1159
_journal_page_last               m1160
_journal_paper_doi               10.1107/S160053680802549X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C7 H6 Cl1 N4 O2)2 (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C14 H16 Cl2 Cu N8 O6, 2(H2 O)'
_chemical_formula_sum            'C14 H20 Cl2 Cu N8 O8'
_chemical_formula_weight         562.82
_chemical_name_systematic
'Diaquabis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purinato-\kN^7^)copper(II) dihydrate'
_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                67.999(2)
_cell_angle_beta                 64.180(7)
_cell_angle_gamma                78.388(6)
_cell_formula_units_Z            1
_cell_length_a                   8.377(5)
_cell_length_b                   8.533(8)
_cell_length_c                   8.830(3)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.58
_cell_volume                     526.2(6)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.2560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             287
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                936
_reflns_number_total             1834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2201.cif
_cod_data_source_block           I
_cod_database_code               2219231
_cod_database_fobs_code          2219231