##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.4.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Poly[(μ₄-pyrazine-2,5-dicarboxylato)cadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H2 Cd N2 O4'
_chemical_formula_sum     'C6 H2 Cd N2 O4'
_chemical_formula_iupac     '[Cd (C6 H2 N2 O4)]'
_chemical_formula_weight     278.50
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     10.4704(5)
_cell_length_b     5.4606(3)
_cell_length_c     12.2847(6)
_cell_angle_alpha     90.00
_cell_angle_beta     106.107(3)
_cell_angle_gamma     90.00
_cell_volume     674.80(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3179
_cell_measurement_theta_min     3.45
_cell_measurement_theta_max     26.03
_cell_measurement_temperature     298(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     2.741
_exptl_crystal_density_meas     2.741
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     528
_exptl_absorpt_coefficient_mu     3.212
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2002)'
_exptl_absorpt_correction_T_min     0.5659
_exptl_absorpt_correction_T_max     0.8559
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruke APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8845
_diffrn_reflns_av_R_equivalents     0.0360
_diffrn_reflns_av_sigmaI/netI     0.0298
_diffrn_reflns_theta_min     2.02
_diffrn_reflns_theta_max     27.96
_diffrn_reflns_theta_full     27.96
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
σ(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     1595
_reflns_number_gt     1369
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0307
_refine_ls_R_factor_gt     0.0242
_refine_ls_wR_factor_gt     0.0514
_refine_ls_wR_factor_ref     0.0541
_refine_ls_goodness_of_fit_ref     1.078
_refine_ls_restrained_S_all     1.078
_refine_ls_number_reflns     1595
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0269P)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     0.481
_refine_diff_density_min     -0.543
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'APEX2 (Bruker, 2004)'
_computing_data_reduction     'APEX2 (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material     'PLATON (Spek, 2003)'
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
    C C1 0.6226(3) 0.7052(5) 0.2193(3) 0.0207(7) Uani d . 1 . .
    Cd Cd1 0.76861(2) 0.21548(4) 0.231322(17) 0.01999(9) Uani d . 1 . .
    N N1 0.6081(2) 0.3902(4) 0.07534(19) 0.0204(6) Uani d . 1 . .
    O O1 0.6878(2) 0.5609(4) 0.29225(17) 0.0280(5) Uani d . 1 . .
    C C2 0.5553(3) 0.5977(5) 0.1024(2) 0.0187(6) Uani d . 1 . .
    N N2 0.9030(2) 0.0794(4) 0.40569(19) 0.0200(6) Uani d . 1 . .
    O O2 0.6059(2) 0.9299(4) 0.23135(18) 0.0268(5) Uani d . 1 . .
    C C3 0.5523(3) 0.2928(5) -0.0269(3) 0.0225(7) Uani d . 1 . .
    H H3 0.5868 0.1485 -0.0474 0.027 Uiso calc R 1 . .
    O O3 0.9591(2) 0.4518(4) 0.27813(17) 0.0264(5) Uani d . 1 . .
    C C4 1.0510(3) 0.3850(5) 0.3608(2) 0.0203(6) Uani d . 1 . .
    O O4 1.1675(2) 0.4685(4) 0.39035(17) 0.0322(6) Uani d . 1 . .
    C C5 1.0237(3) 0.1815(5) 0.4355(2) 0.0199(6) Uani d . 1 . .
    C C6 0.8795(3) -0.1032(5) 0.4697(2) 0.0218(7) Uani d . 1 . .
    H H6 0.7967 -0.1789 0.4503 0.026 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0150(16) 0.0219(15) 0.0244(16) -0.0025(12) 0.0041(13) -0.0046(13)
    Cd1 0.01936(15) 0.01866(13) 0.01861(13) 0.00255(9) -0.00029(10) -0.00047(8)
    N1 0.0193(14) 0.0199(13) 0.0194(12) 0.0041(11) 0.0009(11) 0.0013(10)
    O1 0.0275(13) 0.0281(12) 0.0227(11) 0.0073(10) -0.0027(10) -0.0029(9)
    C2 0.0186(16) 0.0164(14) 0.0212(15) -0.0010(12) 0.0054(12) 0.0022(12)
    N2 0.0182(14) 0.0226(14) 0.0180(12) -0.0028(10) 0.0028(10) 0.0013(10)
    O2 0.0227(12) 0.0208(11) 0.0357(12) -0.0017(9) 0.0062(10) -0.0060(10)
    C3 0.0238(18) 0.0176(14) 0.0245(16) 0.0029(12) 0.0043(14) 0.0007(12)
    O3 0.0255(13) 0.0234(12) 0.0269(11) -0.0035(9) 0.0019(10) 0.0081(9)
    C4 0.0255(18) 0.0190(15) 0.0170(14) -0.0029(13) 0.0069(13) 0.0011(12)
    O4 0.0254(14) 0.0391(14) 0.0279(12) -0.0135(11) 0.0004(10) 0.0109(10)
    C5 0.0210(17) 0.0213(15) 0.0173(15) -0.0031(13) 0.0052(13) -0.0011(12)
    C6 0.0171(17) 0.0264(16) 0.0206(15) -0.0040(13) 0.0031(13) 0.0009(13)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    C1 O1 . 1.245(3) ?
    C1 O2 . 1.254(3) ?
    C1 C2 . 1.530(4) ?
    Cd1 O4 2_745 2.249(2) y
    Cd1 O1 . 2.277(2) y
    Cd1 O2 1_545 2.310(2) y
    Cd1 O3 . 2.311(2) y
    Cd1 N2 . 2.334(2) y
    Cd1 N1 . 2.371(2) y
    N1 C3 . 1.340(4) ?
    N1 C2 . 1.342(4) ?
    C2 C3 3_665 1.381(4) ?
    N2 C6 . 1.335(4) ?
    N2 C5 . 1.335(4) ?
    C3 H3 . 0.9300 ?
    O3 C4 . 1.244(3) ?
    C4 O4 . 1.258(3) ?
    C4 C5 . 1.518(4) ?
    C5 C6 3_756 1.383(4) ?
    C6 H6 . 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
    O1 C1 O2 . . 126.9(3) ?
    O1 C1 C2 . . 116.8(3) ?
    O2 C1 C2 . . 116.3(3) ?
    O4 Cd1 O1 2_745 . 157.16(8) y
    O4 Cd1 O2 2_745 1_545 87.17(8) y
    O1 Cd1 O2 . 1_545 102.59(8) y
    O4 Cd1 O3 2_745 . 96.02(8) y
    O1 Cd1 O3 . . 80.17(8) y
    O2 Cd1 O3 1_545 . 164.36(7) y
    O4 Cd1 N2 2_745 . 101.78(8) y
    O1 Cd1 N2 . . 98.42(8) y
    O2 Cd1 N2 1_545 . 92.41(8) y
    O3 Cd1 N2 . . 71.96(8) y
    O4 Cd1 N1 2_745 . 88.81(8) y
    O1 Cd1 N1 . . 71.79(8) y
    O2 Cd1 N1 1_545 . 85.08(8) y
    O3 Cd1 N1 . . 110.24(8) y
    N2 Cd1 N1 . . 169.00(8) y
    C3 N1 C2 . . 117.8(2) ?
    C3 N1 Cd1 . . 128.65(19) ?
    C2 N1 Cd1 . . 112.81(18) ?
    C1 O1 Cd1 . . 117.86(19) ?
    N1 C2 C3 . 3_665 120.9(3) ?
    N1 C2 C1 . . 116.3(2) ?
    C3 C2 C1 3_665 . 122.8(3) ?
    C6 N2 C5 . . 117.7(2) ?
    C6 N2 Cd1 . . 128.01(19) ?
    C5 N2 Cd1 . . 113.72(19) ?
    C1 O2 Cd1 . 1_565 122.2(2) ?
    N1 C3 C2 . 3_665 121.3(3) ?
    N1 C3 H3 . . 119.3 ?
    C2 C3 H3 3_665 . 119.3 ?
    C4 O3 Cd1 . . 117.25(19) ?
    O3 C4 O4 . . 126.7(3) ?
    O3 C4 C5 . . 118.4(3) ?
    O4 C4 C5 . . 114.9(2) ?
    C4 O4 Cd1 . 2_755 117.96(18) ?
    N2 C5 C6 . 3_756 121.2(3) ?
    N2 C5 C4 . . 117.5(3) ?
    C6 C5 C4 3_756 . 121.2(3) ?
    N2 C6 C5 . 3_756 121.0(3) ?
    N2 C6 H6 . . 119.5 ?
    C5 C6 H6 3_756 . 119.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Cd1 N1 C3 2_745 . . . 23.5(3) ?
    O1 Cd1 N1 C3 . . . . -168.7(3) ?
    O2 Cd1 N1 C3 1_545 . . . -63.8(3) ?
    O3 Cd1 N1 C3 . . . . 119.5(3) ?
    N2 Cd1 N1 C3 . . . . -140.9(4) ?
    O4 Cd1 N1 C2 2_745 . . . -167.0(2) ?
    O1 Cd1 N1 C2 . . . . 0.7(2) ?
    O2 Cd1 N1 C2 1_545 . . . 105.7(2) ?
    O3 Cd1 N1 C2 . . . . -71.0(2) ?
    N2 Cd1 N1 C2 . . . . 28.6(5) ?
    O2 C1 O1 Cd1 . . . . -156.0(3) ?
    C2 C1 O1 Cd1 . . . . 24.1(4) ?
    O4 Cd1 O1 C1 2_745 . . . 19.1(3) ?
    O2 Cd1 O1 C1 1_545 . . . -94.5(2) ?
    O3 Cd1 O1 C1 . . . . 101.2(2) ?
    N2 Cd1 O1 C1 . . . . 171.1(2) ?
    N1 Cd1 O1 C1 . . . . -14.1(2) ?
    C3 N1 C2 C3 . . . 3_665 -0.4(5) ?
    Cd1 N1 C2 C3 . . . 3_665 -171.1(2) ?
    C3 N1 C2 C1 . . . . -179.3(3) ?
    Cd1 N1 C2 C1 . . . . 9.9(3) ?
    O1 C1 C2 N1 . . . . -23.1(4) ?
    O2 C1 C2 N1 . . . . 157.0(3) ?
    O1 C1 C2 C3 . . . 3_665 158.0(3) ?
    O2 C1 C2 C3 . . . 3_665 -22.0(4) ?
    O4 Cd1 N2 C6 2_745 . . . -86.7(2) ?
    O1 Cd1 N2 C6 . . . . 104.0(2) ?
    O2 Cd1 N2 C6 1_545 . . . 0.9(2) ?
    O3 Cd1 N2 C6 . . . . -179.3(3) ?
    N1 Cd1 N2 C6 . . . . 77.4(5) ?
    O4 Cd1 N2 C5 2_745 . . . 84.7(2) ?
    O1 Cd1 N2 C5 . . . . -84.6(2) ?
    O2 Cd1 N2 C5 1_545 . . . 172.3(2) ?
    O3 Cd1 N2 C5 . . . . -7.9(2) ?
    N1 Cd1 N2 C5 . . . . -111.2(4) ?
    O1 C1 O2 Cd1 . . . 1_565 77.1(4) ?
    C2 C1 O2 Cd1 . . . 1_565 -103.0(3) ?
    C2 N1 C3 C2 . . . 3_665 0.4(5) ?
    Cd1 N1 C3 C2 . . . 3_665 169.4(2) ?
    O4 Cd1 O3 C4 2_745 . . . -90.9(2) ?
    O1 Cd1 O3 C4 . . . . 111.9(2) ?
    O2 Cd1 O3 C4 1_545 . . . 10.3(4) ?
    N2 Cd1 O3 C4 . . . . 9.6(2) ?
    N1 Cd1 O3 C4 . . . . 178.2(2) ?
    Cd1 O3 C4 O4 . . . . 169.9(2) ?
    Cd1 O3 C4 C5 . . . . -9.8(4) ?
    O3 C4 O4 Cd1 . . . 2_755 -11.6(4) ?
    C5 C4 O4 Cd1 . . . 2_755 168.21(19) ?
    C6 N2 C5 C6 . . . 3_756 -0.9(5) ?
    Cd1 N2 C5 C6 . . . 3_756 -173.2(2) ?
    C6 N2 C5 C4 . . . . 178.6(3) ?
    Cd1 N2 C5 C4 . . . . 6.2(3) ?
    O3 C4 C5 N2 . . . . 2.3(4) ?
    O4 C4 C5 N2 . . . . -177.5(3) ?
    O3 C4 C5 C6 . . . 3_756 -178.3(3) ?
    O4 C4 C5 C6 . . . 3_756 1.9(4) ?
    C5 N2 C6 C5 . . . 3_756 0.9(5) ?
    Cd1 N2 C6 C5 . . . 3_756 172.0(2) ?
data_global
_journal_date_recd_electronic     2008-11-05
_journal_date_accepted     2008-11-27
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     m4
_journal_page_last     m6
_journal_paper_category     FM
_journal_coeditor_code     LN3119
_publ_contact_author_name     'Jian-Zhong Wu'
_publ_contact_author_address
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
_publ_contact_author_email     'wujzh@scnu.edu.cn'
_publ_contact_author_fax     '0086-20-85211642'
_publ_contact_author_phone     '0086-20-31759373'
_publ_section_title
;
A three-dimensional pyrazine-2,5-dicarboxylate CdII coordination framework
with new (4,4,4)-connected three-nodal topology
;
loop_
    _publ_author_name
    _publ_author_address
    'Yang, Ping'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
    'Wu, Jian-Zhong'
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
People's Republic of China
;
