Poly[bis(μ-purin-9-ido-κ^2^<i>N</i>^7^:<i>N</i>^9^)zinc]
Cadiau, A.; Adil, K.; Acta Crystallographica Section E 68 (2012) m449–; doi:10.1107/S1600536812011245

data_2234442
_publ_section_title
;
 Poly[bis(\m-purin-9-ido-\k^2^<i>N</i>^7^:<i>N</i>^9^)zinc]
;
_journal_coeditor_code           VN2034
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m449
_journal_paper_doi               10.1107/S1600536812011245
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C5 H3 N4)2]'
_chemical_formula_moiety         ' C10 H6 N8 Zn '
_chemical_formula_sum            'C10 H6 N8 Zn'
_chemical_formula_weight         303.60
_chemical_name_systematic
;
Poly[bis(\m-purin-9-ido-\k^2^<i>N</i>^7^:<i>N</i>^9^)zinc]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2332(5)
_cell_length_b                   10.1337(6)
_cell_length_c                   12.4186(6)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      2
_cell_volume                     1161.96(11)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2009)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEXII Quazar CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.259
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.030(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2129
_reflns_number_total             2336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vn2034.cif
_cod_data_source_block           global
_cod_database_code               2234442