<i>catena</i>-Poly[[[tetraaquazinc(II)]-μ-1,4-bis(1,2,4-triazol-1-yl)butane-κ^2^<i>N</i>^4^:<i>N</i>^4'^] biphenyl-4,4'-dicarboxylate]
Jiao, Chang-Mei; Acta Crystallographica Section E 66 (2010) m1404–; doi:10.1107/S160053681003970X

data_2227967
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-1,4-bis(1,2,4-triazol-1-yl)butane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]
 biphenyl-4,4'-dicarboxylate]
;
_journal_coeditor_code           RZ2494
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1404
_journal_paper_doi               10.1107/S160053681003970X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H12 N6) (H2 O)4] (C14 H8 O4)'
_chemical_formula_moiety         'C8 H20 N6 O4 Zn 2+, C14 H8 O4 2-'
_chemical_formula_sum            'C22 H28 N6 O8 Zn'
_chemical_formula_weight         569.89
_chemical_name_systematic
;<i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-1,4-bis(1,2,4-triazol-1-yl)butane-
\k^2^<i>N</i>^4^:<i>N</i>^4'^] biphenyl-4,4'-dicarboxylate]
;
_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                89.250(4)
_cell_angle_beta                 81.348(4)
_cell_angle_gamma                72.620(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4344(15)
_cell_length_b                   7.1490(18)
_cell_length_c                   13.539(3)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.99
_cell_volume                     587.3(2)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3162
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1788
_reflns_number_total             2299
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2494.cif
_cod_data_source_block           I
_cod_database_code               2227967
_cod_database_fobs_code          2227967