Poly[diaqua(μ~4~-benzene-1,2,4,5-tetracarboxylato)[μ~2~-1,4-bis(3-pyridylmethyl)piperazine]dizinc(II)]
Zhang, Hui-Feng; Li, Yan; Zhao, Wen-Xiu; Zhao, Liang-Zhong; Zhang, Duo; Acta Crystallographica Section E 67 (2011) m784–m785; doi:10.1107/S1600536811018721

data_2230548
_publ_section_title
;
 Poly[diaqua(\m~4~-benzene-1,2,4,5-tetracarboxylato)[\m~2~-1,4-bis(3-pyridylmethyl)piperazine]dizinc(II)]
;
_journal_coeditor_code           ZK2007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m784
_journal_page_last               m785
_journal_paper_doi               10.1107/S1600536811018721
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C10 H2 O8) (C16 H20 N4) (H2 O)2]'
_chemical_formula_moiety         'C26 H26 N4 O10 Zn2'
_chemical_formula_sum            'C26 H26 N4 O10 Zn2'
_chemical_formula_weight         685.24
_chemical_name_systematic
;
Poly[diaqua(\m~4~-benzene-1,2,4,5-tetracarboxylato)[\m~2~-1,4-bis(3-
pyridylmethyl)piperazine]dizinc(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                 120.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5630(5)
_cell_length_b                   9.8747(5)
_cell_length_c                   16.1808(7)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      3.66
_cell_volume                     1314.21(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7670
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0309P)^2^+0.7095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                2622
_reflns_number_total             3096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zk2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1314.20(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230548
_cod_database_fobs_code          2230548