#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/44/2014457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014457
loop_
_publ_author_name
'Karadağ, Ahmet'
'Paşaoğlu, Hümeyra'
'Kaştaş, Gökhan'
'Büyükgüngör, Orhan'
_publ_section_title
;Polymeric
 μ-cyano-dicyanonickelate(II)-μ-cyano-trans-bis[N-(2-hydroxyethyl)ethylenediamine]cadmium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m581
_journal_page_last               m583
_journal_paper_doi               10.1107/S0108270104021493
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd Ni (C N)4 (C4 H12 N2 O)2]'
_chemical_formula_moiety         'C12 H24 Cd N8 Ni O2'
_chemical_formula_sum            'C12 H24 Cd N8 Ni O2'
_chemical_formula_weight         483.50
_chemical_name_common
;
catena-poly[trans-bis[N-(2-hydroxyethyl)ethylenediamine]cadmium(II)-μ-cyano-
dicyanonickelate(II)-μ-cyano]
;
_chemical_name_systematic
;
catena-poly[[μ-cyano-1:2κ²C:N-dicyano-1κ²C-trans-bis[N-(2-
hydroxyethyl)ethane-1,2-diamine-2κ²N,N']cadmium(II)nickel(II)]-μ-cyano-
1:2'κ²C:N]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.046(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0637(5)
_cell_length_b                   11.1455(8)
_cell_length_c                   17.5089(9)
_cell_measurement_reflns_used    26673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.39
_cell_volume                     1913.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14985
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0096P)²+1.3234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                2292
_reflns_number_total             2457
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa1079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1913.20(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014457
_cod_database_fobs_code          2014457
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'
loop_
_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
_atom_site_type_symbol
C1 0.01262(14) 0.58290(13) 0.90974(7) 0.0202(3) Uani d . 1 . . C
C2 0.00962(15) 0.35512(13) 0.94788(7) 0.0227(3) Uani d . 1 . . C
C3 0.29852(16) 0.85117(16) 0.73504(9) 0.0285(3) Uani d . 1 . . C
C4 0.20362(16) 0.88556(16) 0.65842(8) 0.0255(3) Uani d . 1 . . C
C5 -0.02385(16) 0.95032(14) 0.59495(7) 0.0242(3) Uani d . 1 . . C
C6 -0.15755(17) 0.99701(14) 0.60717(8) 0.0267(3) Uani d . 1 . . C
N1 0.01837(15) 0.63355(12) 0.85362(7) 0.0271(3) Uani d . 1 . . N
N2 0.01536(17) 0.26755(13) 0.91443(7) 0.0336(3) Uani d . 1 . . N
N3 0.24045(14) 0.74985(13) 0.77032(7) 0.0249(2) Uani d . 1 . . N
N4 0.06834(12) 0.91869(11) 0.67036(6) 0.0185(2) Uani d . 1 . . N
O1 -0.13789(13) 1.09084(11) 0.66356(6) 0.0297(2) Uani d . 1 . . O
Ni1 0.0000 0.5000 1.0000 0.01617(6) Uani d S 1 . . Ni
Cd1 0.0000 0.766835(12) 0.7500 0.01520(4) Uani d S 1 . . Cd
H3A 0.3116(19) 0.9192(19) 0.7711(9) 0.029(5) Uiso d . 1 . . H
H3B 0.384(2) 0.8294(19) 0.7247(10) 0.034(5) Uiso d . 1 . . H
H4A 0.243(2) 0.953(2) 0.6340(10) 0.034(5) Uiso d . 1 . . H
H4B 0.1885(19) 0.8193(19) 0.6236(9) 0.028(5) Uiso d . 1 . . H
H5A -0.0411(19) 0.8809(18) 0.5624(9) 0.027(4) Uiso d . 1 . . H
H5B 0.0169(18) 1.0126(17) 0.5682(9) 0.023(4) Uiso d . 1 . . H
H6A -0.210(2) 0.9326(19) 0.6276(10) 0.032(5) Uiso d . 1 . . H
H6B -0.212(2) 1.025(2) 0.5585(10) 0.035(5) Uiso d . 1 . . H
H1A 0.250(2) 0.686(2) 0.7474(11) 0.039(6) Uiso d . 1 . . H
H1B 0.282(2) 0.742(2) 0.8161(12) 0.038(6) Uiso d . 1 . . H
H2 0.075(2) 0.9811(18) 0.7001(9) 0.027(5) Uiso d . 1 . . H
H11 -0.107(2) 1.142(2) 0.6454(11) 0.038(6) Uiso d . 1 . . H
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'
Ni Ni 0.3393 1.1124 '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'
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 C1 Ni1 . . 178.95(14) yes
N2 C2 Ni1 . . 178.53(12) yes
N3 C3 C4 . . 109.67(13) ?
N3 C3 H3A . . 109.5(10) ?
C4 C3 H3A . . 110.1(11) ?
N3 C3 H3B . . 110.3(13) ?
C4 C3 H3B . . 108.3(10) ?
H3A C3 H3B . . 109.1(16) ?
N4 C4 C3 . . 110.95(11) ?
N4 C4 H4A . . 110.3(12) ?
C3 C4 H4A . . 109.9(11) ?
N4 C4 H4B . . 105.5(11) ?
C3 C4 H4B . . 110.5(11) ?
H4A C4 H4B . . 109.5(14) ?
N4 C5 C6 . . 110.96(11) ?
N4 C5 H5A . . 109.5(11) ?
C6 C5 H5A . . 108.6(11) ?
N4 C5 H5B . . 110.6(10) ?
C6 C5 H5B . . 108.0(11) ?
H5A C5 H5B . . 109.1(13) ?
O1 C6 C5 . . 111.42(13) ?
O1 C6 H6A . . 106.3(10) ?
C5 C6 H6A . . 111.3(11) ?
O1 C6 H6B . . 110.3(13) ?
C5 C6 H6B . . 109.5(12) ?
H6A C6 H6B . . 108.0(17) ?
C1 N1 Cd1 . . 167.30(12) yes
C3 N3 Cd1 . . 111.37(9) ?
C3 N3 H1A . . 110.5(14) ?
Cd1 N3 H1A . . 102.9(15) ?
C3 N3 H1B . . 109.2(16) ?
Cd1 N3 H1B . . 115.9(15) ?
H1A N3 H1B . . 107(2) ?
C4 N4 C5 . . 110.38(10) ?
C4 N4 Cd1 . . 107.62(9) ?
C5 N4 Cd1 . . 119.06(9) ?
C4 N4 H2 . . 110.1(13) ?
C5 N4 H2 . . 107.0(12) ?
Cd1 N4 H2 . . 102.2(12) ?
C6 O1 H11 . . 105.5(16) ?
C1 Ni1 C1 5_567 . 180.0000(10) ?
C1 Ni1 C2 . . 89.62(6) yes
C2 Ni1 C2 5_567 . 180.0000(10) ?
N1 Cd1 N1 . 2_556 100.36(7) ?
N1 Cd1 N3 . . 86.16(5) yes
N1 Cd1 N3 2_556 . 87.98(5) ?
N3 Cd1 N3 2_556 . 170.84(7) ?
N1 Cd1 N4 . 2_556 88.84(4) ?
N3 Cd1 N4 . 2_556 112.77(4) ?
N1 Cd1 N4 . . 157.96(5) yes
N1 Cd1 N4 2_556 . 88.84(4) ?
N3 Cd1 N4 2_556 . 112.77(4) ?
N3 Cd1 N4 . . 74.10(4) ?
N4 Cd1 N4 2_556 . 89.86(6) ?
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 N1 . 1.1459(17) yes
C1 Ni1 . 1.8595(13) yes
C2 N2 . 1.146(2) yes
C2 Ni1 . 1.8680(15) yes
C3 N3 . 1.470(2) ?
C3 C4 . 1.510(2) ?
C3 H3A . 0.977(19) ?
C3 H3B . 0.95(2) ?
C4 N4 . 1.4704(18) ?
C4 H4A . 0.99(2) ?
C4 H4B . 0.948(19) ?
C5 N4 . 1.4750(17) ?
C5 C6 . 1.502(2) ?
C5 H5A . 0.953(19) ?
C5 H5B . 0.978(18) ?
C6 O1 . 1.4211(19) ?
C6 H6A . 1.00(2) ?
C6 H6B . 0.952(19) ?
N1 Cd1 . 2.3198(12) yes
N3 Cd1 . 2.3726(13) yes
N3 H1A . 0.83(2) ?
N3 H1B . 0.82(2) ?
N4 Cd1 . 2.3905(11) yes
N4 H2 . 0.862(19) ?
O1 H11 . 0.75(2) ?
Ni1 C1 5_567 1.8595(13) ?
Ni1 C2 5_567 1.8680(15) ?
Cd1 N1 2_556 2.3198(12) ?
Cd1 N3 2_556 2.3726(14) ?
Cd1 N4 2_556 2.3905(11) ?
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
N3 H1A O1 3_545 0.83(2) 2.30(2) 3.0276(17) 146(2)
N3 H1B N2 3 0.82(2) 2.59(2) 3.303(2) 145.4(19)
O1 H11 N2 2_566 0.75(2) 2.09(2) 2.8328(18) 173(2)
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_4
_geom_torsion
N3 C3 C4 N4 . 58.78(17)
N4 C5 C6 O1 . 51.80(17)
C4 C3 N3 Cd1 . -37.56(15)
C3 C4 N4 C5 . -179.16(13)
C3 C4 N4 Cd1 . -47.74(15)
C6 C5 N4 C4 . -173.91(13)
C6 C5 N4 Cd1 . 60.94(14)
C1 N1 Cd1 N1 2_556 -141.5(6)
C1 N1 Cd1 N3 2_556 -55.8(6)
C1 N1 Cd1 N3 . 131.3(6)
C1 N1 Cd1 N4 2_556 18.3(6)
C1 N1 Cd1 N4 . 105.1(6)
C3 N3 Cd1 N1 . -160.49(10)
C3 N3 Cd1 N1 2_556 98.98(10)
C3 N3 Cd1 N4 2_556 -73.36(10)
C3 N3 Cd1 N4 . 9.61(9)
C4 N4 Cd1 N1 . 47.18(16)
C5 N4 Cd1 N1 . 173.65(11)
C4 N4 Cd1 N1 2_556 -68.26(9)
C5 N4 Cd1 N1 2_556 58.22(10)
C4 N4 Cd1 N3 2_556 -153.61(9)
C5 N4 Cd1 N3 2_556 -27.13(11)
C4 N4 Cd1 N3 . 19.97(9)
C5 N4 Cd1 N3 . 146.44(10)
C4 N4 Cd1 N4 2_556 133.74(10)
C5 N4 Cd1 N4 2_556 -99.78(10)
