The purine‒carboxylate-containing coordination polymer poly[[μ~4~-1-(2-carboxylatoethyl)-6-oxo-6,9-dihydro-1<i>H</i>-purin-9-ido]zinc(II)]
Ma, Wen-Juan; Li, Guo-Ting; Acta Crystallographica Section C 69 (2013) 1314–1316; doi:10.1107/S0108270113025614

data_2019258
_publ_section_title
;
 The purine--carboxylate-containing coordination polymer
 poly[[\m~4~-1-(2-carboxylatoethyl)-6-oxo-6,9-dihydro-1<i>H</i>-purin-9-ido]zinc(II)]
;
_journal_coeditor_code           WQ3044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1316
_journal_paper_doi               10.1107/S0108270113025614
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C8 H6 N4 O3)]'
_chemical_formula_moiety         'C8 H6 N4 O3 Zn'
_chemical_formula_sum            'C8 H6 N4 O3 Zn'
_chemical_formula_weight         271.54
_chemical_name_systematic
;
Poly[[\m~4~-1-(2-carboxylatoethyl)-6-oxo-9<i>H</i>-purin-9-ido]zinc(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.785(2)
_cell_length_b                   10.1308(19)
_cell_length_c                   8.910(3)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9751
_cell_measurement_theta_min      3.1529
_cell_volume                     908.8(4)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Xcalibur Gemini diffractometer with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2941
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2237
_reflns_number_total             2941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3044.cif
_cod_data_source_block           I
_cod_database_code               2019258