##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2006-07-06
_journal_date_accepted     2006-08-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      9
_journal_page_first     m2323
_journal_page_last     m2325
_journal_paper_category     EM
_journal_coeditor_code     BV2030
_publ_contact_author_name     'Guang-Bo Che'
_publ_contact_author_address
;
Department of Chemistry, Jilin Normal University,
Siping 136000, People's Republic of China
;
_publ_contact_author_email     guangbochejl@yahoo.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
A new ZnII coordination polymer with intermolecular π--π interactions
;
loop_
    _publ_author_name
    _publ_author_address
    'Liang Wang'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Guang-Bo Che'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Chun-Bo Liu'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-poly[[aqua(dipyrido[3,2-a:2',3'-c]phenazine)zinc(II)]-μ-benzene-
1,4-dicarboxylato]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H16 N4 O5 Zn'
_chemical_formula_sum     'C26 H16 N4 O5 Zn'
_chemical_formula_iupac     '[Zn (C7 H3 N O4) (C18 H10 N4)]'
_chemical_formula_weight     529.80
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.389(2)
_cell_length_b     14.007(3)
_cell_length_c     15.023(3)
_cell_angle_alpha     90.00
_cell_angle_beta     94.61(3)
_cell_angle_gamma     90.00
_cell_volume     2179.0(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10894
_cell_measurement_theta_min     3.01
_cell_measurement_theta_max     27.44
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.27
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.615
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1080
_exptl_absorpt_coefficient_mu     1.177
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.721
_exptl_absorpt_correction_T_max     0.785
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.0
_diffrn_reflns_number     19770
_diffrn_reflns_av_R_equivalents     0.1249
_diffrn_reflns_av_sigmaI/netI     0.1126
_diffrn_reflns_theta_min     3.09
_diffrn_reflns_theta_max     27.44
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4919
_reflns_number_gt     2633
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1552
_refine_ls_R_factor_gt     0.0742
_refine_ls_wR_factor_gt     0.1532
_refine_ls_wR_factor_ref     0.1933
_refine_ls_goodness_of_fit_ref     1.008
_refine_ls_restrained_S_all     1.008
_refine_ls_number_reflns     4919
_refine_ls_number_parameters     333
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.968
_refine_diff_density_min     -0.662
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'PROCESS-AUTO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material     SHELXL97
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.56906(6) 0.13105(4) 0.15220(4) 0.0375(2) Uani d . 1 . .
    O O1W 0.3972(4) 0.0991(3) 0.0833(3) 0.0470(10) Uani d D 1 . .
    O O1 0.7625(4) 0.1105(3) 0.1368(3) 0.0489(11) Uani d . 1 . .
    O O2 0.6589(4) 0.0628(3) 0.0119(3) 0.0537(11) Uani d . 1 . .
    O O4 0.5450(4) 0.2710(3) 0.1180(3) 0.0458(10) Uani d . 1 . .
    O O3 0.4336(5) 0.2464(3) -0.0131(3) 0.0606(13) Uani d . 1 . .
    N N3 0.6839(5) -0.1674(3) 0.4897(3) 0.0417(12) Uani d . 1 . .
    N N4 0.6833(5) 0.0104(3) 0.5782(3) 0.0430(12) Uani d . 1 . .
    C C1 0.5647(6) -0.0935(4) 0.1713(4) 0.0440(15) Uani d . 1 . .
    H H1 0.5407 -0.0947 0.1103 0.053 Uiso calc R 1 . .
    N N1 0.5706(5) -0.0105(3) 0.2123(3) 0.0393(11) Uani d . 1 . .
    C C24 0.4987(5) 0.4037(4) 0.0217(4) 0.0377(13) Uani d . 1 . .
    N N2 0.5839(5) 0.1600(3) 0.2919(3) 0.0401(12) Uani d . 1 . .
    C C23 0.4918(6) 0.2981(4) 0.0430(4) 0.0435(15) Uani d . 1 . .
    C C4 0.6272(5) -0.0936(4) 0.3502(4) 0.0378(13) Uani d . 1 . .
    C C13 0.7132(6) -0.1610(4) 0.5784(4) 0.0417(14) Uani d . 1 . .
    C C26 0.5361(6) 0.5665(4) 0.0648(4) 0.0448(15) Uani d . 1 . .
    H H26 0.5605 0.6113 0.1086 0.054 Uiso calc R 1 . .
    C C12 0.6576(5) -0.0866(4) 0.4465(4) 0.0357(12) Uani d . 1 . .
    C C11 0.6590(5) 0.0032(4) 0.4888(4) 0.0356(13) Uani d . 1 . .
    C C10 0.6326(6) 0.0900(4) 0.4377(4) 0.0372(13) Uani d . 1 . .
    C C25 0.5348(6) 0.4710(4) 0.0865(4) 0.0424(15) Uani d . 1 . .
    H H25 0.5583 0.4516 0.1448 0.051 Uiso calc R 1 . .
    C C14 0.7116(5) -0.0710(4) 0.6231(4) 0.0388(13) Uani d . 1 . .
    C C7 0.5865(6) 0.2459(4) 0.3305(4) 0.0462(15) Uani d . 1 . .
    H H7 0.5723 0.2994 0.2944 0.055 Uiso calc R 1 . .
    C C5 0.6013(6) -0.0093(3) 0.3006(4) 0.0369(13) Uani d . 1 . .
    C C3 0.6229(6) -0.1795(4) 0.3035(4) 0.0458(15) Uani d . 1 . .
    H H3 0.6411 -0.2367 0.3333 0.055 Uiso calc R 1 . .
    C C2 0.5922(6) -0.1790(4) 0.2144(4) 0.0451(15) Uani d . 1 . .
    H H2 0.5896 -0.2359 0.1823 0.054 Uiso calc R 1 . .
    C C18 0.7470(6) -0.2440(4) 0.6285(4) 0.0507(16) Uani d . 1 . .
    H H18 0.7491 -0.3028 0.5999 0.061 Uiso calc R 1 . .
    C C20 0.8856(5) 0.0362(4) 0.0296(4) 0.0371(13) Uani d . 1 . .
    C C8 0.6094(6) 0.2592(4) 0.4219(4) 0.0508(16) Uani d . 1 . .
    H H8 0.6082 0.3199 0.4468 0.061 Uiso calc R 1 . .
    C C22 1.1066(6) -0.0108(4) 0.0603(4) 0.0466(15) Uani d . 1 . .
    H H22 1.1782 -0.0180 0.1009 0.056 Uiso calc R 1 . .
    C C17 0.7761(6) -0.2383(5) 0.7171(4) 0.0546(17) Uani d . 1 . .
    H H17 0.8001 -0.2933 0.7489 0.065 Uiso calc R 1 . .
    C C6 0.6060(5) 0.0832(4) 0.3452(4) 0.0342(12) Uani d . 1 . .
    C C19 0.7605(6) 0.0738(4) 0.0602(4) 0.0422(14) Uani d . 1 . .
    C C21 0.9934(6) 0.0247(4) 0.0881(4) 0.0429(14) Uani d . 1 . .
    H H21 0.9895 0.0413 0.1478 0.051 Uiso calc R 1 . .
    C C9 0.6340(6) 0.1805(4) 0.4746(4) 0.0465(15) Uani d . 1 . .
    H H9 0.6517 0.1879 0.5359 0.056 Uiso calc R 1 . .
    C C15 0.7414(7) -0.0684(4) 0.7162(4) 0.0533(17) Uani d . 1 . .
    H H15 0.7409 -0.0103 0.7462 0.064 Uiso calc R 1 . .
    C C16 0.7710(7) -0.1505(5) 0.7632(4) 0.0556(17) Uani d . 1 . .
    H H16 0.7876 -0.1485 0.8249 0.067 Uiso calc R 1 . .
    H HW11 0.401(6) 0.143(3) 0.038(3) 0.054(19) Uiso d D 1 . .
    H HW12 0.395(9) 0.047(2) 0.047(3) 0.12(3) Uiso d D 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O4 . 2.036(4) y
    Zn1 O1W . 2.040(4) y
    Zn1 O1 . 2.062(4) y
    Zn1 N2 . 2.131(5) y
    Zn1 N1 . 2.179(4) y
    O1W HW11 . 0.92(4) ?
    O1W HW12 . 0.92(2) ?
    O1 C19 . 1.259(7) ?
    O2 C19 . 1.241(7) ?
    O4 C23 . 1.272(7) ?
    O3 C23 . 1.232(7) ?
    N3 C12 . 1.322(7) ?
    N3 C13 . 1.345(7) ?
    N4 C14 . 1.346(7) ?
    N4 C11 . 1.350(7) ?
    C1 N1 . 1.315(7) ?
    C1 C2 . 1.381(8) ?
    C1 H1 . 0.9300 ?
    N1 C5 . 1.340(7) ?
    C24 C25 . 1.384(8) ?
    C24 C26 3_665 1.385(8) ?
    C24 C23 . 1.517(7) ?
    N2 C7 . 1.334(7) ?
    N2 C6 . 1.350(7) ?
    C4 C3 . 1.392(7) ?
    C4 C5 . 1.411(7) ?
    C4 C12 . 1.459(8) ?
    C13 C18 . 1.414(8) ?
    C13 C14 . 1.429(7) ?
    C26 C25 . 1.377(7) ?
    C26 C24 3_665 1.385(8) ?
    C26 H26 . 0.9300 ?
    C12 C11 . 1.410(7) ?
    C11 C10 . 1.453(7) ?
    C10 C9 . 1.382(7) ?
    C10 C6 . 1.398(8) ?
    C25 H25 . 0.9300 ?
    C14 C15 . 1.408(8) ?
    C7 C8 . 1.388(8) ?
    C7 H7 . 0.9300 ?
    C5 C6 . 1.457(7) ?
    C3 C2 . 1.351(8) ?
    C3 H3 . 0.9300 ?
    C2 H2 . 0.9300 ?
    C18 C17 . 1.344(8) ?
    C18 H18 . 0.9300 ?
    C20 C21 . 1.377(8) ?
    C20 C22 3_755 1.405(8) ?
    C20 C19 . 1.509(8) ?
    C8 C9 . 1.368(8) ?
    C8 H8 . 0.9300 ?
    C22 C21 . 1.372(8) ?
    C22 C20 3_755 1.405(8) ?
    C22 H22 . 0.9300 ?
    C17 C16 . 1.414(9) ?
    C17 H17 . 0.9300 ?
    C21 H21 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C15 C16 . 1.371(8) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 Zn1 O1W . . 89.92(17) y
    O4 Zn1 O1 . . 101.96(16) y
    O1W Zn1 O1 . . 137.19(17) y
    O4 Zn1 N2 . . 93.60(16) y
    O1W Zn1 N2 . . 122.17(18) y
    O1 Zn1 N2 . . 98.23(18) y
    O4 Zn1 N1 . . 167.79(17) y
    O1W Zn1 N1 . . 89.28(17) y
    O1 Zn1 N1 . . 86.81(16) y
    N2 Zn1 N1 . . 76.58(16) y
    Zn1 O1W HW11 . . 98(4) ?
    Zn1 O1W HW12 . . 117(6) ?
    HW11 O1W HW12 . . 95(3) ?
    C19 O1 Zn1 . . 102.4(4) ?
    C23 O4 Zn1 . . 123.1(4) ?
    C12 N3 C13 . . 116.8(5) ?
    C14 N4 C11 . . 116.9(5) ?
    N1 C1 C2 . . 123.1(5) ?
    N1 C1 H1 . . 118.4 ?
    C2 C1 H1 . . 118.4 ?
    C1 N1 C5 . . 118.3(5) ?
    C1 N1 Zn1 . . 127.7(4) ?
    C5 N1 Zn1 . . 113.1(3) ?
    C25 C24 C26 . 3_665 119.3(5) ?
    C25 C24 C23 . . 122.0(5) ?
    C26 C24 C23 3_665 . 118.6(5) ?
    C7 N2 C6 . . 117.7(5) ?
    C7 N2 Zn1 . . 126.7(4) ?
    C6 N2 Zn1 . . 115.3(3) ?
    O3 C23 O4 . . 125.8(5) ?
    O3 C23 C24 . . 117.2(5) ?
    O4 C23 C24 . . 116.9(5) ?
    C3 C4 C5 . . 117.4(5) ?
    C3 C4 C12 . . 123.6(5) ?
    C5 C4 C12 . . 118.9(5) ?
    N3 C13 C18 . . 120.0(5) ?
    N3 C13 C14 . . 120.9(5) ?
    C18 C13 C14 . . 119.1(5) ?
    C25 C26 C24 . 3_665 120.5(5) ?
    C25 C26 H26 . . 119.7 ?
    C24 C26 H26 3_665 . 119.7 ?
    N3 C12 C11 . . 123.2(5) ?
    N3 C12 C4 . . 116.7(5) ?
    C11 C12 C4 . . 120.1(5) ?
    N4 C11 C12 . . 120.6(5) ?
    N4 C11 C10 . . 118.4(5) ?
    C12 C11 C10 . . 120.9(5) ?
    C9 C10 C6 . . 117.2(5) ?
    C9 C10 C11 . . 124.0(5) ?
    C6 C10 C11 . . 118.8(5) ?
    C26 C25 C24 . . 120.1(5) ?
    C26 C25 H25 . . 119.9 ?
    C24 C25 H25 . . 119.9 ?
    N4 C14 C15 . . 119.8(5) ?
    N4 C14 C13 . . 121.4(5) ?
    C15 C14 C13 . . 118.7(5) ?
    N2 C7 C8 . . 123.2(5) ?
    N2 C7 H7 . . 118.4 ?
    C8 C7 H7 . . 118.4 ?
    N1 C5 C4 . . 122.2(5) ?
    N1 C5 C6 . . 117.6(5) ?
    C4 C5 C6 . . 120.3(5) ?
    C2 C3 C4 . . 119.4(5) ?
    C2 C3 H3 . . 120.3 ?
    C4 C3 H3 . . 120.3 ?
    C3 C2 C1 . . 119.5(5) ?
    C3 C2 H2 . . 120.2 ?
    C1 C2 H2 . . 120.2 ?
    C17 C18 C13 . . 120.3(6) ?
    C17 C18 H18 . . 119.8 ?
    C13 C18 H18 . . 119.8 ?
    C21 C20 C22 . 3_755 118.5(5) ?
    C21 C20 C19 . . 121.6(5) ?
    C22 C20 C19 3_755 . 119.9(5) ?
    C9 C8 C7 . . 118.3(5) ?
    C9 C8 H8 . . 120.9 ?
    C7 C8 H8 . . 120.9 ?
    C21 C22 C20 . 3_755 120.1(6) ?
    C21 C22 H22 . . 119.9 ?
    C20 C22 H22 3_755 . 119.9 ?
    C18 C17 C16 . . 121.5(6) ?
    C18 C17 H17 . . 119.3 ?
    C16 C17 H17 . . 119.3 ?
    N2 C6 C10 . . 123.0(5) ?
    N2 C6 C5 . . 116.0(5) ?
    C10 C6 C5 . . 120.9(5) ?
    O2 C19 O1 . . 122.4(6) ?
    O2 C19 C20 . . 119.5(6) ?
    O1 C19 C20 . . 118.0(6) ?
    C22 C21 C20 . . 121.4(5) ?
    C22 C21 H21 . . 119.3 ?
    C20 C21 H21 . . 119.3 ?
    C8 C9 C10 . . 120.7(6) ?
    C8 C9 H9 . . 119.6 ?
    C10 C9 H9 . . 119.6 ?
    C16 C15 C14 . . 120.7(6) ?
    C16 C15 H15 . . 119.6 ?
    C14 C15 H15 . . 119.6 ?
    C15 C16 C17 . . 119.6(6) ?
    C15 C16 H16 . . 120.2 ?
    C17 C16 H16 . . 120.2 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1W HW12 O2 3_655 0.92(2) 1.83(3) 2.719(6) 162(8)
    O1W HW11 O3 . 0.92(4) 1.69(3) 2.567(6) 159(5)
