#------------------------------------------------------------------------------
#$Date: 2017-08-08 08:32:00 +0300 (Tue, 08 Aug 2017) $
#$Revision: 199636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020847.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_2020847
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 (C4 N3)2]'
_chemical_formula_moiety         'C32 H20 Cd N18'
_chemical_formula_sum            'C32 H20 Cd N18'
_chemical_formula_weight         769.07
_chemical_name_systematic
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ²N¹,N⁵]bis(tricyanomethanido-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                87.833(5)
_cell_angle_beta                 68.383(5)
_cell_angle_gamma                88.803(5)
_cell_formula_units_Z            1
_cell_length_a                   9.271(5)
_cell_length_b                   9.571(5)
_cell_length_c                   10.156(5)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.728
_cell_measurement_theta_min      2.129
_cell_volume                     837.2(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.728
_diffrn_reflns_theta_min         2.547
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0262
_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)+(0.0292P)²+0.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                4682
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3666sup1.cif
_cod_data_source_block           III
_cod_database_code               2020847
_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   0.756
_shelx_estimated_absorpt_t_max   0.895
_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 0.03593(5) Uani d 1
N N1 0.40227(14) 0.28256(12) 0.58927(13) 0.0370(3) Uani d 1
N N2 0.25756(15) 0.22441(13) 0.64461(14) 0.0397(3) Uani d 1
C C3 0.27462(16) 0.10046(14) 0.69908(14) 0.0329(3) Uani d 1
N N4 0.42789(13) 0.07716(11) 0.67750(12) 0.0311(2) Uani d 1
C C5 0.50407(16) 0.19435(13) 0.60928(13) 0.0309(3) Uani d 1
N N31 0.18341(16) -0.13123(13) 0.78425(14) 0.0394(3) Uani d 1
C C32 0.14578(17) 0.00371(14) 0.77116(14) 0.0341(3) Uani d 1
C C33 -0.00545(19) 0.05402(17) 0.81991(16) 0.0418(3) Uani d 1
H H33 -0.0266 0.1483 0.8092 0.050 Uiso calc 1
C C34 -0.1244(2) -0.0401(2) 0.88523(18) 0.0494(4) Uani d 1
H H34 -0.2273 -0.0102 0.9189 0.059 Uiso calc 1
C C35 -0.0876(2) -0.17915(19) 0.89937(19) 0.0512(4) Uani d 1
H H35 -0.1652 -0.2444 0.9423 0.061 Uiso calc 1
C C36 0.0661(2) -0.21934(17) 0.84879(18) 0.0462(4) Uani d 1
H H36 0.0898 -0.3128 0.8600 0.055 Uiso calc 1
N N41 0.49708(15) -0.03943(12) 0.72259(15) 0.0418(3) Uani d 1
H H41A 0.4338 -0.1068 0.7292 0.050 Uiso d 1
H H41B 0.4943 -0.0171 0.8089 0.050 Uiso d 1
N N51 0.70511(14) 0.35659(12) 0.50000(12) 0.0345(2) Uani d 1
C C52 0.67068(16) 0.22782(13) 0.56142(13) 0.0315(3) Uani d 1
C C53 0.78406(18) 0.13841(16) 0.57522(17) 0.0421(3) Uani d 1
H H53 0.7584 0.0506 0.6192 0.051 Uiso calc 1
C C54 0.93701(19) 0.18322(19) 0.52168(18) 0.0477(4) Uani d 1
H H54 1.0152 0.1257 0.5306 0.057 Uiso calc 1
C C55 0.97249(19) 0.31293(19) 0.45552(18) 0.0468(4) Uani d 1
H H55 1.0747 0.3433 0.4172 0.056 Uiso calc 1
C C56 0.85348(19) 0.39696(17) 0.44715(17) 0.0430(3) Uani d 1
H H56 0.8771 0.4850 0.4032 0.052 Uiso calc 1
C C11 0.63172(19) 0.36077(16) 0.01038(15) 0.0408(3) Uani d 1
C C12 0.5809(2) 0.40430(16) 0.14978(16) 0.0426(3) Uani d 1
N N13 0.5399(2) 0.43872(18) 0.26415(16) 0.0622(4) Uani d 1
C C14 0.5511(2) 0.25687(18) -0.02763(17) 0.0472(4) Uani d 1
N N15 0.4882(2) 0.1709(2) -0.0598(2) 0.0783(6) Uani d 1
C C16 0.7657(3) 0.4184(2) -0.0923(2) 0.0644(5) Uani d 1
N N17 0.8755(3) 0.4637(3) -0.1762(3) 0.1235(11) 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'
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'
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(6)
N1 Cd1 N51 2_666 . 108.14(5)
N1 Cd1 N51 . . 71.86(5)
N1 Cd1 N51 2_666 2_666 71.86(5)
N1 Cd1 N51 . 2_666 108.14(5)
N51 Cd1 N51 . 2_666 180.0
N1 Cd1 N13 2_666 2_666 92.09(6)
N1 Cd1 N13 . 2_666 87.91(6)
N51 Cd1 N13 . 2_666 89.17(5)
N51 Cd1 N13 2_666 2_666 90.83(5)
N1 Cd1 N13 2_666 . 87.91(6)
N1 Cd1 N13 . . 92.09(6)
N51 Cd1 N13 . . 90.83(5)
N51 Cd1 N13 2_666 . 89.17(5)
N13 Cd1 N13 2_666 . 180.0
C5 N1 N2 . . 109.27(12)
C5 N1 Cd1 . . 114.58(10)
N2 N1 Cd1 . . 135.56(9)
C3 N2 N1 . . 106.46(12)
N2 C3 N4 . . 109.83(12)
N2 C3 C32 . . 123.99(13)
N4 C3 C32 . . 126.18(12)
C5 N4 C3 . . 105.95(11)
C5 N4 N41 . . 125.21(12)
C3 N4 N41 . . 128.75(12)
N1 C5 N4 . . 108.48(12)
N1 C5 C52 . . 122.00(12)
N4 C5 C52 . . 129.52(12)
C36 N31 C32 . . 116.86(14)
N31 C32 C33 . . 123.55(14)
N31 C32 C3 . . 116.92(13)
C33 C32 C3 . . 119.52(13)
C32 C33 C34 . . 118.16(15)
C32 C33 H33 . . 120.9
C34 C33 H33 . . 120.9
C35 C34 C33 . . 118.94(17)
C35 C34 H34 . . 120.5
C33 C34 H34 . . 120.5
C36 C35 C34 . . 118.82(15)
C36 C35 H35 . . 120.6
C34 C35 H35 . . 120.6
N31 C36 C35 . . 123.65(16)
N31 C36 H36 . . 118.2
C35 C36 H36 . . 118.2
N4 N41 H41A . . 103.3
N4 N41 H41B . . 104.4
H41A N41 H41B . . 110.8
C56 N51 C52 . . 118.96(13)
C56 N51 Cd1 . . 123.45(10)
C52 N51 Cd1 . . 117.55(10)
N51 C52 C53 . . 121.74(13)
N51 C52 C5 . . 113.38(11)
C53 C52 C5 . . 124.88(13)
C52 C53 C54 . . 118.35(15)
C52 C53 H53 . . 120.8
C54 C53 H53 . . 120.8
C55 C54 C53 . . 119.83(15)
C55 C54 H54 . . 120.1
C53 C54 H54 . . 120.1
C54 C55 C56 . . 118.62(15)
C54 C55 H55 . . 120.7
C56 C55 H55 . . 120.7
N51 C56 C55 . . 122.45(15)
N51 C56 H56 . . 118.8
C55 C56 H56 . . 118.8
C12 C11 C16 . . 120.23(16)
C12 C11 C14 . . 120.31(15)
C16 C11 C14 . . 119.45(15)
N13 C12 C11 . . 179.34(19)
C12 N13 Cd1 . . 169.75(17)
N15 C14 C11 . . 178.6(2)
N17 C16 C11 . . 179.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 2_666 2.3032(15)
Cd1 N1 . 2.3032(15)
Cd1 N51 . 2.3219(15)
Cd1 N51 2_666 2.3219(15)
Cd1 N13 2_666 2.3797(19)
Cd1 N13 . 2.3797(19)
N1 C5 . 1.3191(18)
N1 N2 . 1.3702(19)
N2 C3 . 1.3211(18)
C3 N4 . 1.3703(19)
C3 C32 . 1.473(2)
N4 C5 . 1.3604(17)
N4 N41 . 1.4193(16)
C5 C52 . 1.477(2)
N31 C36 . 1.340(2)
N31 C32 . 1.3453(19)
C32 C33 . 1.386(2)
C33 C34 . 1.388(2)
C33 H33 . 0.9300
C34 C35 . 1.382(3)
C34 H34 . 0.9300
C35 C36 . 1.376(3)
C35 H35 . 0.9300
C36 H36 . 0.9300
N41 H41A . 0.8649
N41 H41B . 0.9012
N51 C56 . 1.339(2)
N51 C52 . 1.3496(18)
C52 C53 . 1.385(2)
C53 C54 . 1.389(2)
C53 H53 . 0.9300
C54 C55 . 1.376(3)
C54 H54 . 0.9300
C55 C56 . 1.378(2)
C55 H55 . 0.9300
C56 H56 . 0.9300
C11 C12 . 1.395(2)
C11 C16 . 1.402(2)
C11 C14 . 1.403(2)
C12 N13 . 1.140(2)
C14 N15 . 1.142(2)
C16 N17 . 1.141(3)
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 . 0.86 2.19 2.889(3) 137 no
N41 H41B N15 1_556 0.90 2.27 3.023(3) 141 no
C56 H56 N17 2_765 0.93 2.62 3.230(4) 123 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 0.54(16)
Cd1 N1 N2 C3 -169.83(11)
N1 N2 C3 N4 -1.04(16)
N1 N2 C3 C32 179.22(13)
N2 C3 N4 C5 1.15(15)
C32 C3 N4 C5 -179.12(13)
N2 C3 N4 N41 177.58(13)
C32 C3 N4 N41 -2.7(2)
N2 N1 C5 N4 0.17(16)
Cd1 N1 C5 N4 172.77(8)
N2 N1 C5 C52 -179.76(12)
Cd1 N1 C5 C52 -7.16(17)
C3 N4 C5 N1 -0.79(15)
N41 N4 C5 N1 -177.38(12)
C3 N4 C5 C52 179.14(13)
N41 N4 C5 C52 2.5(2)
C36 N31 C32 C33 -0.2(2)
C36 N31 C32 C3 -179.47(13)
N2 C3 C32 N31 161.22(14)
N4 C3 C32 N31 -18.5(2)
N2 C3 C32 C33 -18.0(2)
N4 C3 C32 C33 162.26(14)
N31 C32 C33 C34 -0.3(2)
C3 C32 C33 C34 178.93(14)
C32 C33 C34 C35 0.2(2)
C33 C34 C35 C36 0.3(3)
C32 N31 C36 C35 0.9(2)
C34 C35 C36 N31 -0.9(3)
C56 N51 C52 C53 2.1(2)
Cd1 N51 C52 C53 -175.53(11)
C56 N51 C52 C5 -177.38(13)
Cd1 N51 C52 C5 4.96(15)
N1 C5 C52 N51 1.57(19)
N4 C5 C52 N51 -178.35(13)
N1 C5 C52 C53 -177.92(14)
N4 C5 C52 C53 2.2(2)
N51 C52 C53 C54 -1.1(2)
C5 C52 C53 C54 178.35(14)
C52 C53 C54 C55 -0.8(3)
C53 C54 C55 C56 1.5(3)
C52 N51 C56 C55 -1.3(2)
Cd1 N51 C56 C55 176.20(12)
C54 C55 C56 N51 -0.5(3)

_cod_database_fobs_code 2020847
