##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 2.4.    #
#                                                                            #
# 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/  #
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#                                                                            #
# This file may be used for bona fide research purposes within the           #
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# article from which it was obtained.                                        #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[(2,9-diethoxy-1,10-phenanthroline-
κ²N,N')cadmium(II)]-di-μ-dicyanamido-
κ⁴N¹:N⁵]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H16 Cd N8 O2'
_chemical_formula_sum     'C20 H16 Cd N8 O2'
_chemical_formula_iupac     '[Cd (C2 N3)2 (C16 H16 N2 O2)]'
_chemical_formula_weight     512.81
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     14.3605(9)
_cell_length_b     12.4386(8)
_cell_length_c     11.7582(7)
_cell_angle_alpha     90.00
_cell_angle_beta     106.6760(10)
_cell_angle_gamma     90.00
_cell_volume     2012.0(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     2.21
_cell_measurement_theta_max     28.99
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.693
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1024
_exptl_absorpt_coefficient_mu     1.122
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Siemens, 1996)'
_exptl_absorpt_correction_T_min     0.6150
_exptl_absorpt_correction_T_max     0.8772
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(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     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6910
_diffrn_reflns_av_R_equivalents     0.0129
_diffrn_reflns_av_sigmaI/netI     0.0146
_diffrn_reflns_theta_min     2.21
_diffrn_reflns_theta_max     28.99
_diffrn_reflns_theta_full     28.99
_diffrn_measured_fraction_theta_max     0.975
_diffrn_measured_fraction_theta_full     0.975
_diffrn_reflns_limit_h_min     -19
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     2607
_reflns_number_gt     2481
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0204
_refine_ls_R_factor_gt     0.0191
_refine_ls_wR_factor_gt     0.0501
_refine_ls_wR_factor_ref     0.0511
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_restrained_S_all     1.043
_refine_ls_number_reflns     2607
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0307P)²+0.6141P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.346
_refine_diff_density_min     -0.331
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         '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'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Cd Cd1 0.0000 0.307814(10) 0.7500 0.03578(6) Uani d S 1 . .
    N N1 0.05844(9) 0.15137(10) 0.86539(10) 0.0365(2) Uani d . 1 . .
    N N2 -0.11504(13) 0.31300(11) 0.85824(15) 0.0536(4) Uani d . 1 . .
    N N3 -0.13259(16) 0.38101(13) 1.04474(15) 0.0721(5) Uani d . 1 . .
    N N4 0.08778(13) 0.44432(13) 0.86321(13) 0.0594(4) Uani d . 1 . .
    O O1 0.13134(9) 0.24924(10) 1.02404(9) 0.0502(3) Uani d . 1 . .
    C C1 0.11272(11) 0.15105(13) 0.97734(13) 0.0404(3) Uani d . 1 . .
    C C2 0.14741(12) 0.05560(14) 1.04063(15) 0.0515(4) Uani d . 1 . .
    H H2 0.1877 0.0582 1.1203 0.062 Uiso calc R 1 . .
    C C3 0.12161(13) -0.03999(14) 0.98457(17) 0.0538(4) Uani d . 1 . .
    H H3 0.1445 -0.1051 1.0252 0.065 Uiso calc R 1 . .
    C C4 0.06132(12) -0.04351(13) 0.86703(16) 0.0463(3) Uani d . 1 . .
    C C5 0.03113(10) 0.05547(11) 0.81033(13) 0.0369(3) Uani d . 1 . .
    C C6 0.02939(14) -0.14182(13) 0.80563(18) 0.0570(4) Uani d . 1 . .
    H H6 0.0502 -0.2083 0.8444 0.068 Uiso calc R 1 . .
    C C7 0.19439(13) 0.26036(16) 1.14355(14) 0.0510(4) Uani d . 1 . .
    H H7A 0.2605 0.2345 1.1481 0.061 Uiso calc R 1 . .
    H H7B 0.1691 0.2175 1.1992 0.061 Uiso calc R 1 . .
    C C8 0.19725(16) 0.37679(18) 1.17551(16) 0.0649(5) Uani d . 1 . .
    H H8A 0.2262 0.4179 1.1231 0.097 Uiso calc R 1 . .
    H H8B 0.2365 0.3863 1.2581 0.097 Uiso calc R 1 . .
    H H8C 0.1310 0.4025 1.1663 0.097 Uiso calc R 1 . .
    C C9 -0.12079(12) 0.35044(12) 0.94474(14) 0.0431(3) Uani d . 1 . .
    C C10 0.10564(12) 0.52463(13) 0.91050(14) 0.0458(3) Uani d . 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 0.04617(9) 0.02954(8) 0.02878(8) 0.000 0.00622(6) 0.000
    N1 0.0399(6) 0.0341(6) 0.0338(6) 0.0023(5) 0.0077(5) 0.0046(5)
    N2 0.0593(9) 0.0558(9) 0.0474(8) 0.0004(6) 0.0180(7) -0.0080(6)
    N3 0.1294(16) 0.0418(8) 0.0601(10) -0.0173(9) 0.0510(11) -0.0091(7)
    N4 0.0826(11) 0.0477(8) 0.0417(7) -0.0154(7) 0.0078(7) -0.0055(6)
    O1 0.0608(7) 0.0476(7) 0.0316(5) 0.0014(5) -0.0036(5) 0.0019(4)
    C1 0.0405(7) 0.0436(8) 0.0349(7) 0.0025(6) 0.0076(6) 0.0077(6)
    C2 0.0524(9) 0.0539(10) 0.0445(8) 0.0078(7) 0.0081(7) 0.0176(7)
    C3 0.0557(9) 0.0449(9) 0.0606(10) 0.0115(7) 0.0163(8) 0.0223(8)
    C4 0.0481(8) 0.0364(7) 0.0583(9) 0.0058(6) 0.0211(7) 0.0097(7)
    C5 0.0387(7) 0.0319(7) 0.0423(7) 0.0009(5) 0.0149(6) 0.0034(5)
    C6 0.0689(11) 0.0301(8) 0.0776(12) 0.0042(7) 0.0300(9) 0.0068(7)
    C7 0.0488(8) 0.0679(11) 0.0296(7) -0.0070(8) 0.0004(6) 0.0052(7)
    C8 0.0750(12) 0.0754(13) 0.0376(8) -0.0053(10) 0.0056(8) -0.0110(8)
    C9 0.0521(8) 0.0338(7) 0.0437(8) 0.0000(6) 0.0142(7) 0.0006(6)
    C10 0.0589(9) 0.0430(8) 0.0351(7) -0.0022(7) 0.0128(6) 0.0022(6)
_geom_special_details
;
;
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 N4 . 2.2980(15) yes
    Cd1 N4 2_556 2.2980(15) ?
    Cd1 N2 2_556 2.3580(16) ?
    Cd1 N2 . 2.3580(16) yes
    Cd1 N1 2_556 2.3829(12) ?
    Cd1 N1 . 2.3829(12) yes
    N1 C1 . 1.3234(18) ?
    N1 C5 . 1.3602(19) ?
    N2 C9 . 1.143(2) ?
    N3 C9 . 1.292(2) ?
    N3 C10 5_567 1.299(2) ?
    N4 C10 . 1.136(2) ?
    O1 C1 . 1.334(2) ?
    O1 C7 . 1.4434(17) ?
    C1 C2 . 1.414(2) ?
    C2 C3 . 1.358(3) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.405(3) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.408(2) ?
    C4 C6 . 1.427(3) ?
    C5 C5 2_556 1.444(3) ?
    C6 C6 2_556 1.338(4) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.494(3) ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C10 N3 5_567 1.299(2) ?
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
    N4 Cd1 N4 . 2_556 84.73(9) yes
    N4 Cd1 N2 . 2_556 86.54(6) yes
    N4 Cd1 N2 2_556 2_556 91.14(6) yes
    N4 Cd1 N2 . . 91.14(6) ?
    N4 Cd1 N2 2_556 . 86.54(6) ?
    N2 Cd1 N2 2_556 . 176.87(7) yes
    N4 Cd1 N1 . 2_556 168.02(6) yes
    N4 Cd1 N1 2_556 2_556 103.21(5) ?
    N2 Cd1 N1 2_556 2_556 84.37(5) ?
    N2 Cd1 N1 . 2_556 98.21(5) yes
    N4 Cd1 N1 . . 103.21(5) yes
    N4 Cd1 N1 2_556 . 168.02(6) ?
    N2 Cd1 N1 2_556 . 98.21(5) ?
    N2 Cd1 N1 . . 84.37(5) yes
    N1 Cd1 N1 2_556 . 70.51(6) yes
    C1 N1 C5 . . 118.54(13) ?
    C1 N1 Cd1 . . 125.41(10) ?
    C5 N1 Cd1 . . 116.03(9) ?
    C9 N2 Cd1 . . 137.07(14) ?
    C9 N3 C10 . 5_567 122.21(15) ?
    C10 N4 Cd1 . . 160.44(17) ?
    C1 O1 C7 . . 118.95(13) ?
    N1 C1 O1 . . 113.44(13) ?
    N1 C1 C2 . . 122.96(15) ?
    O1 C1 C2 . . 123.59(14) ?
    C3 C2 C1 . . 118.28(15) ?
    C3 C2 H2 . . 120.9 ?
    C1 C2 H2 . . 120.9 ?
    C2 C3 C4 . . 120.65(15) ?
    C2 C3 H3 . . 119.7 ?
    C4 C3 H3 . . 119.7 ?
    C3 C4 C5 . . 117.23(15) ?
    C3 C4 C6 . . 122.82(15) ?
    C5 C4 C6 . . 119.94(16) ?
    N1 C5 C4 . . 122.27(14) ?
    N1 C5 C5 . 2_556 118.71(8) ?
    C4 C5 C5 . 2_556 119.01(10) ?
    C6 C6 C4 2_556 . 121.04(10) ?
    C6 C6 H6 2_556 . 119.5 ?
    C4 C6 H6 . . 119.5 ?
    O1 C7 C8 . . 107.58(15) ?
    O1 C7 H7A . . 110.2 ?
    C8 C7 H7A . . 110.2 ?
    O1 C7 H7B . . 110.2 ?
    C8 C7 H7B . . 110.2 ?
    H7A C7 H7B . . 108.5 ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N2 C9 N3 . . 172.45(18) ?
    N4 C10 N3 . 5_567 172.66(19) ?
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
    N4 Cd1 N1 C1 . . . . 12.39(13) ?
    N4 Cd1 N1 C1 2_556 . . . -118.3(2) ?
    N2 Cd1 N1 C1 2_556 . . . 100.74(12) ?
    N2 Cd1 N1 C1 . . . . -77.47(12) ?
    N1 Cd1 N1 C1 2_556 . . . -178.25(15) ?
    N4 Cd1 N1 C5 . . . . -169.00(10) ?
    N4 Cd1 N1 C5 2_556 . . . 60.3(3) ?
    N2 Cd1 N1 C5 2_556 . . . -80.65(10) ?
    N2 Cd1 N1 C5 . . . . 101.15(10) ?
    N1 Cd1 N1 C5 2_556 . . . 0.36(7) ?
    N4 Cd1 N2 C9 . . . . -13.0(2) ?
    N4 Cd1 N2 C9 2_556 . . . -97.7(2) ?
    N1 Cd1 N2 C9 2_556 . . . 159.45(19) ?
    N1 Cd1 N2 C9 . . . . 90.1(2) ?
    N4 Cd1 N4 C10 2_556 . . . 35.8(4) ?
    N2 Cd1 N4 C10 2_556 . . . 127.3(4) ?
    N2 Cd1 N4 C10 . . . . -50.6(4) ?
    N1 Cd1 N4 C10 2_556 . . . 167.9(3) ?
    N1 Cd1 N4 C10 . . . . -135.1(4) ?
    C5 N1 C1 O1 . . . . -177.02(12) ?
    Cd1 N1 C1 O1 . . . . 1.57(17) ?
    C5 N1 C1 C2 . . . . 3.1(2) ?
    Cd1 N1 C1 C2 . . . . -178.36(11) ?
    C7 O1 C1 N1 . . . . -176.54(14) ?
    C7 O1 C1 C2 . . . . 3.4(2) ?
    N1 C1 C2 C3 . . . . -1.7(2) ?
    O1 C1 C2 C3 . . . . 178.35(15) ?
    C1 C2 C3 C4 . . . . -0.5(3) ?
    C2 C3 C4 C5 . . . . 1.3(2) ?
    C2 C3 C4 C6 . . . . -177.76(17) ?
    C1 N1 C5 C4 . . . . -2.2(2) ?
    Cd1 N1 C5 C4 . . . . 179.08(11) ?
    C1 N1 C5 C5 . . . 2_556 177.68(15) ?
    Cd1 N1 C5 C5 . . . 2_556 -1.0(2) ?
    C3 C4 C5 N1 . . . . 0.1(2) ?
    C6 C4 C5 N1 . . . . 179.14(14) ?
    C3 C4 C5 C5 . . . 2_556 -179.80(16) ?
    C6 C4 C5 C5 . . . 2_556 -0.7(2) ?
    C3 C4 C6 C6 . . . 2_556 178.8(2) ?
    C5 C4 C6 C6 . . . 2_556 -0.2(3) ?
    C1 O1 C7 C8 . . . . -176.37(14) ?
data_global
_journal_date_recd_electronic     2008-06-05
_journal_date_accepted     2008-07-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     m1037
_journal_page_last     m1038
_journal_paper_category     QM
_journal_coeditor_code     BH2180
_publ_contact_author_name     'Cao-Yuan Niu'
_publ_contact_author_address
;College of Sciences
Henan Agricultural University
Zhengzhou 450002
P. R. China
;
_publ_contact_author_email     niu_cy2000@yahoo.com.cn
_publ_contact_author_fax     '86 371 63554576'
_publ_contact_author_phone     '86 371 63978906'
_publ_section_title
;\
catena-Poly[[(2,9-diethoxy-1,10-phenanthroline-κ²N,N')\
cadmium(II)]-di-μ-dicyanamido-κ⁴N¹:N⁵]
;
loop_
    _publ_author_name
    _publ_author_address
    "Zheng, Xian-Fu"
;
College of Sciences
Henan Agricultural University
Zhengzhou 450002
People's Republic of China
;
    "Niu, Cao-Yuan"
;
College of Sciences
Henan Agricultural University
Zhengzhou 450002
People's Republic of China
;
    "Feng, Cao-Ling"
;
College of Sciences
Henan Agricultural University
Zhengzhou 450002
People's Republic of China
;
    "Wan, Xin-Sheng"
;
College of Sciences
Henan Agricultural University
Zhengzhou 450002
People's Republic of China
;
    "Kou, Chun-Hong"
;
College of Sciences
Henan Agricultural University
Zhengzhou 450002
People's Republic of China
;
_publ_section_synopsis     .
