Poly[tetraaquabis(μ~3~-benzene-1,3-dicarboxylato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')bis(μ~2~-benzene-1,3-dicarboxylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'')[μ~2~-1,4-bis(1,2,4-triazol-1-yl)butane-κ^2^<i>N</i>:<i>N</i>']tetrazinc(II)]
Fu, Gui-Hong; Acta Crystallographica Section E 67 (2011) m73–; doi:10.1107/S1600536810051433

data_2228821
_publ_section_title
;
 Poly[tetraaquabis(\m~3~-benzene-1,3-dicarboxylato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')bis(\m~2~-benzene-1,3-dicarboxylato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane-\k^2^<i>N</i>:<i>N</i>']tetrazinc(II)]
;
_journal_coeditor_code           NC2208
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m73
_journal_paper_doi               10.1107/S1600536810051433
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn4 (C8 H4 O4)4 (C8 H12 N6) (H2 O)4]'
_chemical_formula_moiety         'C40 H36 N6 O20 Zn4'
_chemical_formula_sum            'C40 H36 N6 O20 Zn4'
_chemical_formula_weight         1182.23
_chemical_name_systematic
;
Poly[tetraaquabis(\m~3~-benzene-1,3-dicarboxylato-
\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')bis(\m~2~-benzene-1,3-dicarboxylato-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')[\m~2~--1,4-bis(1,2,4-triazol-1-
yl)butane-\k^2^<i>N</i>:<i>N</i>']tetrazinc(II)]
;
_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                 91.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.064(2)
_cell_length_b                   21.147(4)
_cell_length_c                   10.237(2)
_cell_measurement_reflns_used    16853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     2177.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0273P)^2^+1.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                3381
_reflns_number_total             3819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2208.cif
_cod_data_source_block           I
_cod_original_cell_volume        2177.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228821
_cod_database_fobs_code          2228821