#------------------------------------------------------------------------------
#$Date: 2017-08-08 08:32:00 +0300 (Tue, 08 Aug 2017) $
#$Revision: 199636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020846.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_2020846
loop_
_publ_author_name
'Setifi, Zouaoui'
'Zambon, Daniel'
'Setifi, Fatima'
'El-Ghozzi, Malika'
'Mahiou, Rachid'
'Glidewell, Christopher'
_publ_section_title
;
 Three zinc(II) and cadmium(II) complexes containing
 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands:
 synthesis, molecular and supramolecular structures, and photoluminescence
 properties
;
_journal_coeditor_code           SK3666
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011391
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd (C12 H10 N6)2 (C2 N3)2]'
_chemical_formula_moiety         'C28 H20 Cd N18'
_chemical_formula_sum            'C28 H20 Cd N18'
_chemical_formula_weight         721.03
_chemical_name_systematic
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ²N¹,N⁵]bis(dicyanamido-κN¹)cadmium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.966(2)
_cell_angle_beta                 94.945(2)
_cell_angle_gamma                112.682(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7209(4)
_cell_length_b                   8.7949(4)
_cell_length_c                   10.3490(4)
_cell_measurement_reflns_used    7093
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      1.98
_cell_volume                     727.67(6)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'φ & ω scans'
_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  0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16382
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         2.517
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+0.1878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                4028
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3666sup1.cif
_cod_data_source_block           II
_cod_database_code               2020846
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
Cd Cd1 0.5000 0.5000 0.5000 0.03552(7) Uani d 1
N N1 0.42177(18) 0.49212(16) 0.28558(13) 0.0329(3) Uani d 1
N N2 0.35782(18) 0.58440(16) 0.21291(13) 0.0335(3) Uani d 1
C C3 0.30610(19) 0.50560(18) 0.09715(15) 0.0288(3) Uani d 1
N N4 0.33633(16) 0.36337(15) 0.09455(12) 0.0272(2) Uani d 1
C C5 0.41039(19) 0.36019(18) 0.21448(15) 0.0281(3) Uani d 1
N N31 0.19861(18) 0.48614(18) -0.12728(14) 0.0363(3) Uani d 1
C C32 0.22708(19) 0.56498(19) -0.00901(15) 0.0297(3) Uani d 1
C C33 0.1834(2) 0.6981(2) 0.01743(17) 0.0357(3) Uani d 1
H H33 0.2069 0.7508 0.1005 0.043 Uiso calc 1
C C34 0.1048(2) 0.7505(2) -0.08193(19) 0.0404(4) Uani d 1
H H34 0.0753 0.8401 -0.0673 0.049 Uiso calc 1
C C35 0.0705(2) 0.6683(2) -0.20334(19) 0.0417(4) Uani d 1
H H35 0.0152 0.6996 -0.2716 0.050 Uiso calc 1
C C36 0.1201(2) 0.5384(2) -0.22148(18) 0.0424(4) Uani d 1
H H36 0.0977 0.4842 -0.3039 0.051 Uiso calc 1
N N41 0.29499(19) 0.23950(18) -0.00863(14) 0.0369(3) Uani d 1
H H41A 0.2625 0.2834 -0.0753 0.044 Uiso d 1
H H41B 0.2124 0.1495 0.0142 0.044 Uiso d 1
N N51 0.54952(18) 0.28263(17) 0.38956(14) 0.0340(3) Uani d 1
C C52 0.48039(19) 0.24287(19) 0.26500(16) 0.0299(3) Uani d 1
C C53 0.4835(2) 0.1090(2) 0.19269(18) 0.0374(4) Uani d 1
H H53 0.4335 0.0826 0.1074 0.045 Uiso calc 1
C C54 0.5630(2) 0.0149(2) 0.2505(2) 0.0451(4) Uani d 1
H H54 0.5659 -0.0765 0.2045 0.054 Uiso calc 1
C C55 0.6371(2) 0.0579(2) 0.3759(2) 0.0463(4) Uani d 1
H H55 0.6933 -0.0021 0.4154 0.056 Uiso calc 1
C C56 0.6270(2) 0.1914(2) 0.44211(18) 0.0422(4) Uani d 1
H H56 0.6764 0.2194 0.5275 0.051 Uiso calc 1
N N11 1.0291(2) 0.8653(3) 0.38882(19) 0.0593(5) Uani d 1
C C12 0.8859(2) 0.7785(2) 0.42838(18) 0.0415(4) Uani d 1
N N13 0.7688(2) 0.6972(2) 0.47342(19) 0.0563(5) Uani d 1
C C14 1.0396(2) 0.9320(2) 0.27615(18) 0.0364(4) Uani d 1
N N15 1.0655(2) 0.9913(2) 0.17991(19) 0.0539(4) Uani d 1
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'
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
N1 Cd1 N1 . 2_666 180.00(8)
N1 Cd1 N13 . 2_666 89.71(6)
N1 Cd1 N13 2_666 2_666 90.28(6)
N1 Cd1 N13 . . 90.29(6)
N1 Cd1 N13 2_666 . 89.72(6)
N13 Cd1 N13 2_666 . 180.0
N1 Cd1 N51 . 2_666 108.93(5)
N1 Cd1 N51 2_666 2_666 71.07(5)
N13 Cd1 N51 2_666 2_666 92.62(6)
N13 Cd1 N51 . 2_666 87.38(6)
N1 Cd1 N51 . . 71.07(5)
N1 Cd1 N51 2_666 . 108.93(5)
N13 Cd1 N51 2_666 . 87.38(6)
N13 Cd1 N51 . . 92.62(6)
N51 Cd1 N51 2_666 . 180.00(6)
C5 N1 N2 . . 109.62(13)
C5 N1 Cd1 . . 116.37(10)
N2 N1 Cd1 . . 133.17(10)
C3 N2 N1 . . 106.59(13)
N2 C3 N4 . . 109.64(14)
N2 C3 C32 . . 123.20(14)
N4 C3 C32 . . 127.15(14)
C5 N4 C3 . . 105.99(12)
C5 N4 N41 . . 125.56(13)
C3 N4 N41 . . 128.42(13)
N1 C5 N4 . . 108.16(13)
N1 C5 C52 . . 121.74(14)
N4 C5 C52 . . 130.00(14)
C36 N31 C32 . . 116.81(15)
N31 C32 C33 . . 123.22(15)
N31 C32 C3 . . 117.94(14)
C33 C32 C3 . . 118.83(14)
C34 C33 C32 . . 118.61(16)
C34 C33 H33 . . 120.7
C32 C33 H33 . . 120.7
C33 C34 C35 . . 119.02(17)
C33 C34 H34 . . 120.5
C35 C34 H34 . . 120.5
C34 C35 C36 . . 118.55(17)
C34 C35 H35 . . 120.7
C36 C35 H35 . . 120.7
N31 C36 C35 . . 123.75(17)
N31 C36 H36 . . 118.1
C35 C36 H36 . . 118.1
N4 N41 H41A . . 103.6
N4 N41 H41B . . 107.3
H41A N41 H41B . . 112.6
C56 N51 C52 . . 118.14(15)
C56 N51 Cd1 . . 126.23(12)
C52 N51 Cd1 . . 115.43(11)
N51 C52 C53 . . 122.14(15)
N51 C52 C5 . . 113.16(14)
C53 C52 C5 . . 124.64(15)
C52 C53 C54 . . 118.43(17)
C52 C53 H53 . . 120.8
C54 C53 H53 . . 120.8
C55 C54 C53 . . 119.45(18)
C55 C54 H54 . . 120.3
C53 C54 H54 . . 120.3
C54 C55 C56 . . 118.76(17)
C54 C55 H55 . . 120.6
C56 C55 H55 . . 120.6
N51 C56 C55 . . 123.05(18)
N51 C56 H56 . . 118.5
C55 C56 H56 . . 118.5
C12 N11 C14 . . 121.65(18)
N13 C12 N11 . . 172.8(2)
C12 N13 Cd1 . . 162.67(17)
N15 C14 N11 . . 172.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.2553(13)
Cd1 N1 2_666 2.2553(13)
Cd1 N13 2_666 2.3638(17)
Cd1 N13 . 2.3638(17)
Cd1 N51 2_666 2.3915(14)
Cd1 N51 . 2.3916(14)
N1 C5 . 1.3182(19)
N1 N2 . 1.362(2)
N2 C3 . 1.314(2)
C3 N4 . 1.3741(19)
C3 C32 . 1.463(2)
N4 C5 . 1.355(2)
N4 N41 . 1.4170(17)
C5 C52 . 1.476(2)
N31 C36 . 1.337(2)
N31 C32 . 1.341(2)
C32 C33 . 1.390(2)
C33 C34 . 1.376(3)
C33 H33 . 0.9300
C34 C35 . 1.377(3)
C34 H34 . 0.9300
C35 C36 . 1.382(3)
C35 H35 . 0.9300
C36 H36 . 0.9300
N41 H41A . 0.8802
N41 H41B . 0.8962
N51 C56 . 1.334(2)
N51 C52 . 1.349(2)
C52 C53 . 1.384(2)
C53 C54 . 1.388(3)
C53 H53 . 0.9300
C54 C55 . 1.370(3)
C54 H54 . 0.9300
C55 C56 . 1.375(3)
C55 H55 . 0.9300
C56 H56 . 0.9300
N11 C12 . 1.298(3)
N11 C14 . 1.318(3)
C12 N13 . 1.145(2)
C14 N15 . 1.140(2)
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
_geom_hbond_publ_flag
N41 H41A N31 . 0.88 2.14 2.886(2) 143 no
N41 H41B N15 1_445 0.90 2.38 3.190(2) 150 no
C34 H34 N15 2_675 0.93 2.52 3.300(3) 142 no
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
C5 N1 N2 C3 0.58(18)
Cd1 N1 N2 C3 -168.22(11)
N1 N2 C3 N4 -0.06(17)
N1 N2 C3 C32 179.23(14)
N2 C3 N4 C5 -0.47(17)
C32 C3 N4 C5 -179.72(14)
N2 C3 N4 N41 177.40(14)
C32 C3 N4 N41 -1.9(2)
N2 N1 C5 N4 -0.88(17)
Cd1 N1 C5 N4 170.02(9)
N2 N1 C5 C52 175.78(13)
Cd1 N1 C5 C52 -13.31(19)
C3 N4 C5 N1 0.82(16)
N41 N4 C5 N1 -177.13(14)
C3 N4 C5 C52 -175.47(15)
N41 N4 C5 C52 6.6(2)
C36 N31 C32 C33 -1.8(2)
C36 N31 C32 C3 177.36(14)
N2 C3 C32 N31 171.72(15)
N4 C3 C32 N31 -9.1(2)
N2 C3 C32 C33 -9.1(2)
N4 C3 C32 C33 170.10(15)
N31 C32 C33 C34 1.0(2)
C3 C32 C33 C34 -178.17(15)
C32 C33 C34 C35 0.7(2)
C33 C34 C35 C36 -1.5(3)
C32 N31 C36 C35 1.0(3)
C34 C35 C36 N31 0.7(3)
C56 N51 C52 C53 1.9(2)
Cd1 N51 C52 C53 -173.28(12)
C56 N51 C52 C5 -175.39(14)
Cd1 N51 C52 C5 9.43(16)
N1 C5 C52 N51 2.1(2)
N4 C5 C52 N51 177.98(15)
N1 C5 C52 C53 -175.09(15)
N4 C5 C52 C53 0.8(3)
N51 C52 C53 C54 -1.1(2)
C5 C52 C53 C54 175.92(15)
C52 C53 C54 C55 -0.7(3)
C53 C54 C55 C56 1.6(3)
C52 N51 C56 C55 -1.0(3)
Cd1 N51 C56 C55 173.60(13)
C54 C55 C56 N51 -0.7(3)

_cod_database_fobs_code 2020846
