##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[bis(dimethylformamide-κO)cadmium]-bis(μ-4-
nitrophenylcyanamido-κ²N¹:N³)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H22 Cd N8 O6'
_chemical_formula_sum     'C20 H22 Cd N8 O6'
_chemical_formula_iupac     '[Cd (C7 H4 N3 O2)2 (C3 H7 N O)2]'
_chemical_formula_weight     582.87
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     5.6070(11)
_cell_length_b     9.811(2)
_cell_length_c     11.679(2)
_cell_angle_alpha     67.44(3)
_cell_angle_beta     81.93(3)
_cell_angle_gamma     84.28(3)
_cell_volume     586.7(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     3150
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     29.23
_cell_measurement_temperature     298(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.650
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     294
_exptl_absorpt_coefficient_mu     0.984
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(X-SHAPE and X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_correction_T_min     0.887
_exptl_absorpt_correction_T_max     0.923
_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     'Stoe IPDS 2T'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6589
_diffrn_reflns_av_R_equivalents     0.0658
_diffrn_reflns_av_sigmaI/netI     0.0561
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     29.23
_diffrn_reflns_theta_full     29.23
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_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     3150
_reflns_number_gt     3038
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0465
_refine_ls_R_factor_gt     0.0442
_refine_ls_wR_factor_gt     0.1120
_refine_ls_wR_factor_ref     0.1138
_refine_ls_goodness_of_fit_ref     1.107
_refine_ls_restrained_S_all     1.107
_refine_ls_number_reflns     3150
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0672P)²+0.3080P] 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     0.820
_refine_diff_density_min     -0.885
_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     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction     'X-AREA (Stoe & Cie, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.0000 1.0000 0.0000 0.03092(12) Uani d S 1 2 . .
    O O1 -0.1591(9) 0.2034(5) 0.4718(4) 0.0897(14) Uani d . 1 1 . .
    O O2 0.1354(7) 0.1984(4) 0.5719(3) 0.0705(10) Uani d . 1 1 . .
    O O3 0.0654(5) 1.1593(3) 0.0984(3) 0.0493(6) Uani d . 1 1 . .
    N N1 0.6524(5) 0.9163(3) 0.1262(3) 0.0404(6) Uani d . 1 1 . .
    N N2 0.2627(5) 0.8176(3) 0.1293(3) 0.0362(5) Uani d . 1 1 . .
    N N3 0.0180(6) 0.2570(4) 0.4842(3) 0.0511(8) Uani d . 1 1 . .
    N N4 0.3441(5) 1.1798(4) 0.2129(3) 0.0417(6) Uani d . 1 1 . .
    C C1 0.2102(5) 0.6769(3) 0.2158(3) 0.0326(6) Uani d . 1 1 . .
    C C2 0.3446(6) 0.6018(4) 0.3172(3) 0.0392(7) Uani d . 1 1 . .
    H H2 0.4765 0.6457 0.3264 0.047 Uiso calc R 1 1 . .
    C C3 0.2838(7) 0.4640(4) 0.4033(3) 0.0437(7) Uani d . 1 1 . .
    H H3 0.3748 0.4149 0.4694 0.052 Uiso calc R 1 1 . .
    C C4 0.0864(6) 0.4002(4) 0.3899(3) 0.0387(7) Uani d . 1 1 . .
    C C5 -0.0458(6) 0.4682(4) 0.2903(4) 0.0446(8) Uani d . 1 1 . .
    H H5 -0.1761 0.4225 0.2818 0.053 Uiso calc R 1 1 . .
    C C6 0.0172(6) 0.6057(4) 0.2026(4) 0.0413(7) Uani d . 1 1 . .
    H H6 -0.0697 0.6511 0.1344 0.050 Uiso calc R 1 1 . .
    C C7 0.4701(5) 0.8656(4) 0.1296(3) 0.0338(6) Uani d . 1 1 . .
    C C8 0.1668(6) 1.1147(4) 0.1947(4) 0.0412(7) Uani d . 1 1 . .
    H H8 0.1137 1.0288 0.2590 0.049 Uiso calc R 1 1 . .
    C C9 0.4414(9) 1.3125(5) 0.1153(5) 0.0584(10) Uani d . 1 1 . .
    H H9A 0.6050 1.2913 0.0873 0.088 Uiso calc R 1 1 . .
    H H9B 0.4371 1.3892 0.1476 0.088 Uiso calc R 1 1 . .
    H H9C 0.3461 1.3444 0.0466 0.088 Uiso calc R 1 1 . .
    C C10 0.4716(9) 1.1095(6) 0.3235(5) 0.0598(11) Uani d . 1 1 . .
    H H10A 0.3882 1.0246 0.3806 0.090 Uiso calc R 1 1 . .
    H H10B 0.4778 1.1784 0.3631 0.090 Uiso calc R 1 1 . .
    H H10C 0.6327 1.0793 0.2994 0.090 Uiso calc R 1 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
    Cd1 0.01969(14) 0.03075(16) 0.03821(18) -0.00441(9) -0.00930(10)
                                                                    -0.00556(12)
    O1 0.092(3) 0.066(2) 0.089(3) -0.048(2) -0.027(2) 0.011(2)
    O2 0.073(2) 0.0528(18) 0.0584(19) -0.0116(16) -0.0145(16) 0.0133(15)
    O3 0.0510(14) 0.0441(14) 0.0569(16) -0.0031(11) -0.0226(12) -0.0175(12)
    N1 0.0274(11) 0.0406(14) 0.0439(15) -0.0065(10) -0.0072(10) -0.0035(12)
    N2 0.0253(11) 0.0335(13) 0.0425(14) -0.0060(9) -0.0082(10) -0.0037(11)
    N3 0.0499(17) 0.0391(16) 0.0529(18) -0.0092(13) -0.0037(14) -0.0038(14)
    N4 0.0381(13) 0.0435(15) 0.0451(15) -0.0046(11) -0.0100(11) -0.0159(13)
    C1 0.0256(12) 0.0321(14) 0.0362(14) -0.0014(10) -0.0073(10) -0.0072(11)
    C2 0.0347(14) 0.0401(16) 0.0398(16) -0.0078(12) -0.0126(12) -0.0075(13)
    C3 0.0431(17) 0.0400(17) 0.0389(17) -0.0069(13) -0.0139(13) -0.0003(13)
    C4 0.0380(15) 0.0302(14) 0.0436(17) -0.0045(11) -0.0024(13) -0.0092(13)
    C5 0.0341(15) 0.0359(16) 0.059(2) -0.0078(12) -0.0133(14) -0.0081(15)
    C6 0.0332(14) 0.0350(15) 0.0507(19) -0.0046(11) -0.0181(13) -0.0052(14)
    C7 0.0256(12) 0.0349(14) 0.0340(14) 0.0007(10) -0.0073(10) -0.0045(11)
    C8 0.0410(16) 0.0386(16) 0.0467(18) -0.0055(13) -0.0073(13) -0.0172(14)
    C9 0.059(2) 0.054(2) 0.060(2) -0.0214(19) -0.0045(19) -0.015(2)
    C10 0.056(2) 0.072(3) 0.056(2) 0.001(2) -0.0242(19) -0.024(2)
_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
    Cd1 N1 2_675 2.287(3) y
    Cd1 O3 . 2.347(3) y
    Cd1 N2 . 2.383(3) y
    O1 N3 . 1.219(5) ?
    O2 N3 . 1.214(5) ?
    O3 C8 . 1.238(5) ?
    N1 C7 . 1.170(4) ?
    N1 Cd1 1_655 2.287(3) ?
    N2 C7 . 1.299(4) ?
    N2 C1 . 1.392(4) ?
    N3 C4 . 1.461(4) ?
    N4 C8 . 1.316(4) ?
    N4 C9 . 1.456(5) ?
    N4 C10 . 1.460(5) ?
    C1 C6 . 1.401(4) ?
    C1 C2 . 1.409(4) ?
    C2 C3 . 1.381(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.380(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.377(5) ?
    C5 C6 . 1.388(5) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C8 H8 . 0.9300 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
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
    N1 Cd1 N1 2_675 1_455 180.0000(10)
                                     ?
    N1 Cd1 O3 2_675 . 86.19(12) ?
    N1 Cd1 O3 1_455 . 93.81(12) ?
    N1 Cd1 O3 2_675 2_575 93.81(12) ?
    N1 Cd1 O3 1_455 2_575 86.19(12) ?
    O3 Cd1 O3 . 2_575 180.00(10) ?
    N1 Cd1 N2 2_675 2_575 95.72(10) ?
    N1 Cd1 N2 1_455 2_575 84.28(10) ?
    O3 Cd1 N2 . 2_575 90.74(10) ?
    O3 Cd1 N2 2_575 2_575 89.26(10) ?
    N1 Cd1 N2 2_675 . 84.28(10) ?
    N1 Cd1 N2 1_455 . 95.72(10) ?
    O3 Cd1 N2 . . 89.26(10) ?
    O3 Cd1 N2 2_575 . 90.74(10) ?
    N2 Cd1 N2 2_575 . 180.0 ?
    C8 O3 Cd1 . . 121.5(2) ?
    C7 N1 Cd1 . 1_655 142.5(3) ?
    C7 N2 C1 . . 116.9(3) ?
    C7 N2 Cd1 . . 113.9(2) ?
    C1 N2 Cd1 . . 128.50(19) ?
    O2 N3 O1 . . 123.1(4) ?
    O2 N3 C4 . . 119.1(3) ?
    O1 N3 C4 . . 117.7(4) ?
    C8 N4 C9 . . 120.7(3) ?
    C8 N4 C10 . . 120.8(4) ?
    C9 N4 C10 . . 117.9(4) ?
    N2 C1 C6 . . 119.5(3) ?
    N2 C1 C2 . . 122.5(3) ?
    C6 C1 C2 . . 118.0(3) ?
    C3 C2 C1 . . 121.1(3) ?
    C3 C2 H2 . . 119.5 ?
    C1 C2 H2 . . 119.5 ?
    C4 C3 C2 . . 119.2(3) ?
    C4 C3 H3 . . 120.4 ?
    C2 C3 H3 . . 120.4 ?
    C5 C4 C3 . . 121.5(3) ?
    C5 C4 N3 . . 119.8(3) ?
    C3 C4 N3 . . 118.7(3) ?
    C4 C5 C6 . . 119.4(3) ?
    C4 C5 H5 . . 120.3 ?
    C6 C5 H5 . . 120.3 ?
    C5 C6 C1 . . 120.8(3) ?
    C5 C6 H6 . . 119.6 ?
    C1 C6 H6 . . 119.6 ?
    N1 C7 N2 . . 176.4(3) ?
    O3 C8 N4 . . 124.9(4) ?
    O3 C8 H8 . . 117.6 ?
    N4 C8 H8 . . 117.6 ?
    N4 C9 H9A . . 109.5 ?
    N4 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    N4 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N4 C10 H10A . . 109.5 ?
    N4 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N4 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
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
    N1 Cd1 O3 C8 2_675 . . . -96.1(3) ?
    N1 Cd1 O3 C8 1_455 . . . 83.9(3) ?
    N2 Cd1 O3 C8 2_575 . . . 168.2(3) ?
    N2 Cd1 O3 C8 . . . . -11.8(3) ?
    N1 Cd1 N2 C7 2_675 . . . 35.1(3) ?
    N1 Cd1 N2 C7 1_455 . . . -144.9(3) ?
    O3 Cd1 N2 C7 . . . . -51.2(3) ?
    O3 Cd1 N2 C7 2_575 . . . 128.8(3) ?
    N1 Cd1 N2 C1 2_675 . . . -155.1(3) ?
    N1 Cd1 N2 C1 1_455 . . . 24.9(3) ?
    O3 Cd1 N2 C1 . . . . 118.6(3) ?
    O3 Cd1 N2 C1 2_575 . . . -61.4(3) ?
    C7 N2 C1 C6 . . . . -165.8(3) ?
    Cd1 N2 C1 C6 . . . . 24.6(5) ?
    C7 N2 C1 C2 . . . . 14.0(5) ?
    Cd1 N2 C1 C2 . . . . -155.5(3) ?
    N2 C1 C2 C3 . . . . 178.2(3) ?
    C6 C1 C2 C3 . . . . -1.9(5) ?
    C1 C2 C3 C4 . . . . -0.7(6) ?
    C2 C3 C4 C5 . . . . 2.5(6) ?
    C2 C3 C4 N3 . . . . -177.6(4) ?
    O2 N3 C4 C5 . . . . -179.7(4) ?
    O1 N3 C4 C5 . . . . -1.2(6) ?
    O2 N3 C4 C3 . . . . 0.4(6) ?
    O1 N3 C4 C3 . . . . 178.9(5) ?
    C3 C4 C5 C6 . . . . -1.5(6) ?
    N3 C4 C5 C6 . . . . 178.6(4) ?
    C4 C5 C6 C1 . . . . -1.2(6) ?
    N2 C1 C6 C5 . . . . -177.2(3) ?
    C2 C1 C6 C5 . . . . 2.9(5) ?
    Cd1 O3 C8 N4 . . . . 131.9(3) ?
    C9 N4 C8 O3 . . . . -1.7(6) ?
    C10 N4 C8 O3 . . . . -172.6(4) ?
data_global
_journal_date_recd_electronic     2011-12-05
_journal_date_accepted     2012-01-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      3
_journal_page_first     m232
_journal_page_last     m232
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812001924
_journal_coeditor_code     HY2496
_publ_contact_author_name     'Hossein Chiniforoshan'
_publ_contact_author_address
;
Department of Chemistry
Isfahan University of Technology
Isfahan 84456-38111
Iran
;
_publ_contact_author_email     'chinif@cc.iut.ac.ir'
_publ_contact_author_fax     '98(311)3913248'
_publ_contact_author_phone     '98(311)3912350'
_publ_section_title
;\
catena-Poly[[bis(dimethylformamide-κO)cadmium]-bis(μ-4-\
nitrophenylcyanamido-κ²N¹:N³)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Chiniforoshan, Hossein' ?
;
Department of Chemistry
Isfahan University of Technology
Isfahan 84456-38111
Iran
;
    'Jazestani, Mehdi' .
;
Department of Chemistry
Isfahan University of Technology
Isfahan 84456-38111
Iran
;
    'Notash, Behrouz' .
;
Department of Chemistry
Shahid Beheshti University
G. C., Evin, Tehran 1983963113
Iran
;
