<i>catena</i>-Poly[[nickel(II)-μ-1,3-dimethyl-2,6-dioxo-7<i>H</i>-purinato-κ^2^<i>N</i>^7^:<i>N</i>^9^] hydroxide]
Wei, Lin-Heng; Acta Crystallographica Section E 64 (2008) m578–; doi:10.1107/S160053680800737X

data_2217852
_publ_section_title
;<i>catena</i>-Poly[[nickel(II)-\m-1,3-dimethyl-2,6-dioxo-7<i>H</i>-purinato-\k^2^<i>N</i>^7^:<i>N</i>^9^]
 hydroxide]
;
_journal_coeditor_code           AT2551
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m578
_journal_paper_doi               10.1107/S160053680800737X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C7 H7 N4 O2)] O H'
_chemical_formula_moiety         'C7 H7 N4 Ni O2 +, H O -'
_chemical_formula_sum            'C7 H8 N4 Ni O3'
_chemical_formula_weight         254.88
_chemical_name_systematic
;
catena-Poly[[nickel(II)-\m-1,3-dimethyl-2,6-dioxo-7H-purinato-\k^2^N^7^:N^9^]
hydroxide]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.993(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.399(3)
_cell_length_b                   11.533(2)
_cell_length_c                   6.9807(15)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.15
_cell_volume                     897.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4701
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_correction_T_min  0.4247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0283
_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^)+(0.048P)^2^+0.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                1592
_reflns_number_total             1753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2551.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217852
_cod_database_fobs_code          2217852