##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica 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.                                       #
#                                                                            #
# 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     SHELXL97
_database_code_depnum_ccdc_archive     'CCDC 1412135'
_chemical_name_systematic
;
Poly[4-dimethylamino-1-ethylpyridin-1-ium
[tri-μ-dicyanamido-κ⁶N¹:N⁵-cadmium(II)]]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H15 N2 +, C6 Cd1 N9 -'
_chemical_formula_sum     'C15 H15 Cd N11'
_chemical_formula_iupac     '(C9 H15 N2) [Cd (C2 N3)3]'
_chemical_formula_weight     461.78
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_space_group_name_Hall     '-P 2c 2b'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x, -y+1/2, -z'
    '-x, -y, -z'
    'x, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x, y-1/2, z'
_cell_length_a     7.7042(15)
_cell_length_b     14.457(3)
_cell_length_c     17.549(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1954.5(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2313
_cell_measurement_theta_min     2.996
_cell_measurement_theta_max     30.480
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.569
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     920
_exptl_absorpt_coefficient_mu     1.141
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_absorpt_correction_T_min     0.7258
_exptl_absorpt_correction_T_max     0.7634
_exptl_special_details     ?
_diffrn_ambient_temperature     293(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     'Rigaku SCXmini'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12742
_diffrn_reflns_av_R_equivalents     0.0280
_diffrn_reflns_av_sigmaI/netI     0.0197
_diffrn_reflns_theta_min     3.00
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     3
_diffrn_standards_interval_count     180
_diffrn_standards_interval_time     9
_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 >
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     2313
_reflns_number_gt     1674
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0602
_refine_ls_R_factor_gt     0.0448
_refine_ls_wR_factor_gt     0.0923
_refine_ls_wR_factor_ref     0.0982
_refine_ls_goodness_of_fit_ref     1.188
_refine_ls_restrained_S_all     1.188
_refine_ls_number_reflns     2313
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0288P)²+3.5336P] 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     0.710
_refine_diff_density_min     -0.680
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_extinction_coef     0.0819(12)
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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N4 0.4868(6) 0.1538(5) 0.5628(4) 0.147(3) Uani d . 1 1 . .
    Cd Cd1 1.0000 0.0000 0.5000 0.03462(13) Uani d S 1 2 . .
    C C8 0.8972(5) 0.0452(3) 0.3147(2) 0.0455(10) Uani d . 1 1 . .
    N N6 0.8310(8) 0.0675(7) 0.2500 0.103(3) Uani d S 1 2 . .
    C C7 0.6357(6) 0.1231(3) 0.5438(3) 0.0554(12) Uani d . 1 1 . .
    N N7 1.2099(5) 0.1165(3) 0.5082(2) 0.0505(9) Uani d . 1 1 . .
    N N3 0.7743(5) 0.1009(3) 0.5357(2) 0.0561(10) Uani d . 1 1 . .
    N N5 0.9464(5) 0.0313(3) 0.37423(19) 0.0535(9) Uani d . 1 1 . .
    C C9 1.3433(5) 0.1308(3) 0.5305(3) 0.0511(11) Uani d . 1 1 . .
    N N1 -0.0430(6) 0.1777(3) 0.7500 0.0427(11) Uani d S 1 2 . .
    N N2 0.3536(6) 0.3695(3) 0.7500 0.0426(11) Uani d S 1 2 . .
    C C5 -0.2009(8) 0.1208(4) 0.7500 0.0510(15) Uani d S 1 2 . .
    H H5A -0.2011 0.0813 0.7947 0.061 Uiso calc PR 0.50 1 . .
    H H5B -0.2011 0.0813 0.7053 0.061 Uiso calc PR 0.50 1 . .
    C C3 0.2322(7) 0.3040(4) 0.7500 0.0367(12) Uani d S 1 2 . .
    C C2 0.1607(6) 0.2682(3) 0.6814(2) 0.0430(10) Uani d . 1 1 . .
    H H2 0.2064 0.2865 0.6348 0.052 Uiso calc R 1 1 . .
    C C1 0.0266(5) 0.2076(3) 0.6834(2) 0.0459(10) Uani d . 1 1 . .
    H H1 -0.0190 0.1858 0.6377 0.055 Uiso calc R 1 1 . .
    C C4 0.4247(6) 0.4055(3) 0.8219(2) 0.0540(11) Uani d . 1 1 . .
    H H4A 0.3315 0.4269 0.8537 0.081 Uiso calc R 1 1 . .
    H H4B 0.5023 0.4558 0.8114 0.081 Uiso calc R 1 1 . .
    H H4C 0.4867 0.3571 0.8478 0.081 Uiso calc R 1 1 . .
    C C6 -0.3625(10) 0.1798(5) 0.7500 0.074(2) Uani d S 1 2 . .
    H H6A -0.4632 0.1407 0.7500 0.111 Uiso calc SR 1 2 . .
    H H6B -0.3635 0.2182 0.7053 0.111 Uiso calc PR 0.50 1 . .
    H H6C -0.3635 0.2182 0.7947 0.111 Uiso calc PR 0.50 1 . .
_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 N5 5_756 2.291(3) ?
    Cd1 N5 . 2.291(3) y
    Cd1 N7 . 2.339(4) y
    Cd1 N7 5_756 2.339(4) ?
    Cd1 N3 . 2.355(4) y
    Cd1 N3 5_756 2.355(4) ?
    C7 N3 . 1.124(5) y
    N4 C7 . 1.275(6) y
    N4 C9 1_455 1.286(6) y
    C8 N5 . 1.130(5) y
    C8 N6 . 1.285(5) y
    N6 C8 6_556 1.285(5) n
    N7 C9 . 1.119(5) y
    C9 N4 1_655 1.286(6) y
    N1 C1 6_557 1.357(5) ?
    N1 C1 . 1.357(5) ?
    N1 C5 . 1.469(7) ?
    N2 C3 . 1.332(7) ?
    N2 C4 . 1.471(5) ?
    N2 C4 6_557 1.471(5) ?
    C5 C6 . 1.509(9) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C3 C2 . 1.421(5) ?
    C3 C2 6_557 1.421(5) ?
    C2 C1 . 1.355(6) ?
    C2 H2 . 0.9300 ?
    C1 H1 . 0.9300 ?
    C4 H4A . 0.9600 ?
    C4 H4B . 0.9600 ?
    C4 H4C . 0.9600 ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 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
    C7 N4 C9 . 1_455 124.6(5) ?
    N5 Cd1 N5 5_756 . 180.00(5) ?
    N5 Cd1 N7 5_756 . 87.62(13) ?
    N5 Cd1 N7 . . 92.38(13) y
    N5 Cd1 N7 5_756 5_756 92.38(13) ?
    N5 Cd1 N7 . 5_756 87.62(13) ?
    N7 Cd1 N7 . 5_756 180.00(13) ?
    N5 Cd1 N3 5_756 . 89.98(14) ?
    N5 Cd1 N3 . . 90.02(14) y
    N7 Cd1 N3 . . 92.78(14) y
    N7 Cd1 N3 5_756 . 87.22(14) ?
    N5 Cd1 N3 5_756 5_756 90.02(14) ?
    N5 Cd1 N3 . 5_756 89.98(14) y
    N7 Cd1 N3 . 5_756 87.22(14) ?
    N7 Cd1 N3 5_756 5_756 92.78(14) ?
    N3 Cd1 N3 . 5_756 180.00(18) ?
    N5 C8 N6 . . 174.1(6) ?
    C8 N6 C8 6_556 . 124.1(6) ?
    N3 C7 N4 . . 171.0(5) ?
    C9 N7 Cd1 . . 142.2(4) ?
    C7 N3 Cd1 . . 155.8(4) ?
    C8 N5 Cd1 . . 170.8(4) ?
    N7 C9 N4 . 1_655 172.6(5) ?
    C1 N1 C1 6_557 . 119.0(5) ?
    C1 N1 C5 6_557 . 120.4(3) ?
    C1 N1 C5 . . 120.4(3) ?
    C3 N2 C4 . . 120.8(2) ?
    C3 N2 C4 . 6_557 120.8(2) ?
    C4 N2 C4 . 6_557 118.3(5) ?
    N1 C5 C6 . . 111.5(5) ?
    N1 C5 H5A . . 109.3 ?
    C6 C5 H5A . . 109.3 ?
    N1 C5 H5B . . 109.3 ?
    C6 C5 H5B . . 109.3 ?
    H5A C5 H5B . . 108.0 ?
    N2 C3 C2 . . 122.1(3) ?
    N2 C3 C2 . 6_557 122.1(3) ?
    C2 C3 C2 . 6_557 115.8(5) ?
    C1 C2 C3 . . 120.6(4) ?
    C1 C2 H2 . . 119.7 ?
    C3 C2 H2 . . 119.7 ?
    C2 C1 N1 . . 122.0(4) ?
    C2 C1 H1 . . 119.0 ?
    N1 C1 H1 . . 119.0 ?
    N2 C4 H4A . . 109.5 ?
    N2 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    N2 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C5 C6 H6A . . 109.5 ?
    C5 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C5 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 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
    N5 C8 N6 C8 . . . 6_556 164(6) ?
    C9 N4 C7 N3 1_455 . . . -167(4) ?
    N5 Cd1 N7 C9 5_756 . . . 44.9(6) ?
    N5 Cd1 N7 C9 . . . . -135.1(6) ?
    N7 Cd1 N7 C9 5_756 . . . 147(16) ?
    N3 Cd1 N7 C9 . . . . 134.8(6) ?
    N3 Cd1 N7 C9 5_756 . . . -45.2(6) ?
    N4 C7 N3 Cd1 . . . . 140(4) ?
    N5 Cd1 N3 C7 5_756 . . . -105.0(10) ?
    N5 Cd1 N3 C7 . . . . 75.0(10) ?
    N7 Cd1 N3 C7 . . . . 167.4(10) ?
    N7 Cd1 N3 C7 5_756 . . . -12.6(10) ?
    N3 Cd1 N3 C7 5_756 . . .  1E1(10)
                                     ?
    N6 C8 N5 Cd1 . . . . 54(8) ?
    N5 Cd1 N5 C8 5_756 . . .  -1E1(10)
                                      ?
    N7 Cd1 N5 C8 . . . . -138(3) ?
    N7 Cd1 N5 C8 5_756 . . . 42(3) ?
    N3 Cd1 N5 C8 . . . . -46(3) ?
    N3 Cd1 N5 C8 5_756 . . . 134(3) ?
    Cd1 N7 C9 N4 . . . 1_655 -108(5) ?
    C1 N1 C5 C6 6_557 . . . 87.3(4) ?
    C1 N1 C5 C6 . . . . -87.3(4) ?
    C4 N2 C3 C2 . . . . 179.8(4) ?
    C4 N2 C3 C2 6_557 . . . -2.5(8) ?
    C4 N2 C3 C2 . . . 6_557 2.5(8) ?
    C4 N2 C3 C2 6_557 . . 6_557 -179.8(4) ?
    N2 C3 C2 C1 . . . . -174.1(4) ?
    C2 C3 C2 C1 6_557 . . . 3.4(7) ?
    C3 C2 C1 N1 . . . . -0.9(7) ?
    C1 N1 C1 C2 6_557 . . . -1.8(8) ?
    C5 N1 C1 C2 . . . . 172.8(4) ?
data_global
_journal_date_recd_electronic     2015-04-28
_journal_date_accepted     2015-07-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2015
_journal_volume     71
_journal_issue      8
_journal_page_first     717
_journal_page_last     720
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229615013315
_journal_coeditor_code     YO3009
_publ_contact_author_name     'Hui-Ting Wang'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 211189
People's Republic of China
;
_publ_contact_author_email     220132235@seu.edu.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
A two-dimensional anionic CdII polymer constructed through dicyanamide
coordination bridges
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Wang, Hui-Ting'
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 211189
People's Republic of China
;
    'Zhou, Lin'
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 211189
People's Republic of China
;
    'Wang, Xiao-Li'
;
College of Chemistry and Chemical Engineering
Southeast University
Nanjing 211189
People's Republic of China
;
_publ_section_synopsis
;
In a new two-dimensional organic--inorganic hybrid cadmium dicyanamide complex
with 4-dimethylamino-1-ethylpyridin-1-ium counter-cations, the CdII cation
is octahedrally coordinated by six terminal N atoms from six anionic
dicyanamide ligands. The potential of this compound as a phase-transition
material was investigated. [Added text OK?]
;
