<i>catena</i>-Poly[[[μ-aqua-pentaaquadizinc(II)]-μ~4~-benzene-1,2,4,5-tetracarboxylato] dihydrate]
Rotondo, Archimede; Bruno, Giuseppe; Nicoló, Francesco; Cento, Angelo; Acta Crystallographica Section E 65 (2009) m915–m916; doi:10.1107/S160053680902666X

data_2222766
_publ_section_title
;<i>catena</i>-Poly[[[\m-aqua-pentaaquadizinc(II)]-\m~4~-benzene-1,2,4,5-tetracarboxylato]
 dihydrate]
;
_journal_coeditor_code           JH2083
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m915
_journal_page_last               m916
_journal_paper_doi               10.1107/S160053680902666X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C10 H2 O8) (H2 O)6] , 2H2 O'
_chemical_formula_moiety         'C10 H14 O14 Zn2, 2(H2 O)'
_chemical_formula_sum            'C10 H18 O16 Zn2'
_chemical_formula_weight         525.02
_chemical_name_systematic
;
<i>catena</i>-Poly[[[\m-aqua-pentaaquadizinc(II)]-
\m~4~-benzene-1,2,4,5-tetracarboxylato-
1:2:1':2'\k^6^O^1^,O^1'^:O^1'^:O^4^:^O^4^,O^4'^] dihydrate]
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.6200(10)
_cell_angle_beta                 92.5550(10)
_cell_angle_gamma                93.4390(10)
_cell_formula_units_Z            2
_cell_length_a                   6.84290(10)
_cell_length_b                   8.01670(10)
_cell_length_c                   16.6700(2)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      4.1
_cell_volume                     892.62(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
XP (Bruker, 2007), ORTEP-3 for Windows (Farrugia, 1997) and
Mercury
(Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WingGX (Farrugia, 1999), PARST (Nardelli, 1995), enCIFer
(Allen <i>et al.</i>,  2004) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17507
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.3
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       laminar
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3506
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2083.cif
_cod_data_source_block           I
_cod_database_code               2222766
_cod_database_fobs_code          2222766