#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002822
loop_
_publ_author_name
'Meng, Zhao-Sha'
'Yun, Lei'
'Zhang, Wei-Xiong'
'Hong, Chao-Gang'
'Herchel, Radovan'
'Ou, Yong-Cong'
'Leng, Ji-Dong'
'Peng, Meng-Xia'
'Lin, Zhuo-Jia'
'Tong, Ming-Liang'
_publ_section_title
;
 Reactivity of 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole, structures
 and magnetic properties of polynuclear and polymeric Mn(ii), Cu(ii)
 and Cd(ii) complexes
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10284
_journal_page_last               10295
_journal_paper_doi               10.1039/b914702k
_journal_year                    2009
_chemical_formula_sum            'C12 H10 Cd N12'
_chemical_formula_weight         434.72
_chemical_name_systematic
;
?
;
_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                 125.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9411(15)
_cell_length_b                   12.0197(8)
_cell_length_c                   13.4236(9)
_cell_measurement_temperature    123(2)
_cell_volume                     3029.4(4)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7748
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+5.5320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3093
_reflns_number_total             3260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914702k.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        3029.4(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002822
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.014601(8) 0.077041(13) 0.397933(13) 0.01616(6) Uani 1 1 d . . .
N1 N 0.00443(9) 0.26960(16) 0.37616(16) 0.0178(4) Uani 1 1 d . . .
N2 N -0.05184(10) 0.33987(16) 0.30607(17) 0.0190(4) Uani 1 1 d . . .
N3 N 0.04541(10) 0.43807(15) 0.43087(17) 0.0169(4) Uani 1 1 d . . .
N4 N 0.09229(10) 0.52706(16) 0.49962(17) 0.0198(4) Uani 1 1 d . . .
H4A H 0.1161 0.5436 0.4667 0.024 Uiso 1 1 d R . .
H4B H 0.0644 0.5870 0.4818 0.024 Uiso 1 1 d R . .
N5 N 0.12546(10) 0.16530(16) 0.55288(17) 0.0196(4) Uani 1 1 d . . .
N6 N -0.03762(10) 0.64055(17) 0.33260(17) 0.0222(4) Uani 1 1 d . . .
N7 N 0.05095(11) -0.07977(16) 0.51779(18) 0.0215(4) Uani 1 1 d . . .
N8 N 0.08628(10) -0.15409(17) 0.51827(16) 0.0201(4) Uani 1 1 d . . .
N9 N 0.12062(11) -0.22496(19) 0.51995(19) 0.0296(5) Uani 1 1 d . . .
N10 N -0.07305(10) 0.03763(18) 0.19800(17) 0.0220(4) Uani 1 1 d . . .
N11 N -0.13571(10) 0.02529(16) 0.14932(17) 0.0203(4) Uani 1 1 d . . .
N12 N -0.19592(11) 0.0118(2) 0.1014(2) 0.0345(5) Uani 1 1 d . . .
C1 C 0.18444(13) 0.1096(2) 0.6360(2) 0.0231(5) Uani 1 1 d . . .
H1 H 0.1807 0.0323 0.6460 0.028 Uiso 1 1 calc R . .
C2 C 0.25071(13) 0.1594(2) 0.7082(2) 0.0262(5) Uani 1 1 d . . .
H2 H 0.2911 0.1181 0.7689 0.031 Uiso 1 1 calc R . .
C3 C 0.25661(13) 0.2706(2) 0.6899(2) 0.0274(5) Uani 1 1 d . . .
H3 H 0.3018 0.3060 0.7350 0.033 Uiso 1 1 calc R . .
C4 C 0.19597(12) 0.3303(2) 0.6049(2) 0.0249(5) Uani 1 1 d . . .
H4 H 0.1989 0.4070 0.5915 0.030 Uiso 1 1 calc R . .
C5 C 0.13115(11) 0.27526(19) 0.54021(19) 0.0187(4) Uani 1 1 d . . .
C6 C 0.06224(12) 0.32814(19) 0.45099(19) 0.0175(4) Uani 1 1 d . . .
C7 C -0.02653(12) 0.44158(19) 0.3396(2) 0.0175(4) Uani 1 1 d . . .
C8 C -0.06984(12) 0.54273(19) 0.2858(2) 0.0182(4) Uani 1 1 d . . .
C9 C -0.14170(12) 0.5334(2) 0.1889(2) 0.0221(5) Uani 1 1 d . . .
H9 H -0.1630 0.4626 0.1577 0.027 Uiso 1 1 calc R . .
C10 C -0.18078(13) 0.6301(2) 0.1399(2) 0.0251(5) Uani 1 1 d . . .
H10 H -0.2300 0.6268 0.0752 0.030 Uiso 1 1 calc R . .
C11 C -0.14766(13) 0.7314(2) 0.1858(2) 0.0258(5) Uani 1 1 d . . .
H11 H -0.1734 0.7989 0.1525 0.031 Uiso 1 1 calc R . .
C12 C -0.07641(13) 0.7329(2) 0.2812(2) 0.0252(5) Uani 1 1 d . . .
H12 H -0.0538 0.8029 0.3119 0.030 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Cd1 N7 111.75(7) . . ?
N10 Cd1 N1 95.80(7) . . ?
N7 Cd1 N1 150.71(7) . . ?
N10 Cd1 N7 101.14(7) . 5_556 ?
N7 Cd1 N7 75.48(8) . 5_556 ?
N1 Cd1 N7 90.05(6) . 5_556 ?
N10 Cd1 N10 73.36(8) . 2 ?
N7 Cd1 N10 97.17(7) . 2 ?
N1 Cd1 N10 100.19(7) . 2 ?
N7 Cd1 N10 168.74(7) 5_556 2 ?
N10 Cd1 N5 151.46(7) . . ?
N7 Cd1 N5 88.77(7) . . ?
N1 Cd1 N5 69.61(6) . . ?
N7 Cd1 N5 103.19(7) 5_556 . ?
N10 Cd1 N5 84.93(6) 2 . ?
C6 N1 N2 109.50(19) . . ?
C6 N1 Cd1 116.84(15) . . ?
N2 N1 Cd1 133.44(14) . . ?
C7 N2 N1 106.38(18) . . ?
C6 N3 C7 105.33(18) . . ?
C6 N3 N4 125.53(19) . . ?
C7 N3 N4 128.88(18) . . ?
N3 N4 H4A 107.1 . . ?
N3 N4 H4B 105.9 . . ?
H4A N4 H4B 103.4 . . ?
C1 N5 C5 118.1(2) . . ?
C1 N5 Cd1 123.93(16) . . ?
C5 N5 Cd1 116.87(14) . . ?
C8 N6 C12 117.5(2) . . ?
N8 N7 Cd1 125.73(15) . . ?
N8 N7 Cd1 128.64(15) . 5_556 ?
Cd1 N7 Cd1 104.52(8) . 5_556 ?
N9 N8 N7 179.3(3) . . ?
N11 N10 Cd1 129.31(15) . . ?
N11 N10 Cd1 127.00(15) . 2 ?
Cd1 N10 Cd1 101.78(7) . 2 ?
N12 N11 N10 178.8(3) . . ?
N5 C1 C2 123.0(2) . . ?
N5 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N5 C5 C4 122.4(2) . . ?
N5 C5 C6 112.94(19) . . ?
C4 C5 C6 124.7(2) . . ?
N1 C6 N3 108.76(19) . . ?
N1 C6 C5 122.1(2) . . ?
N3 C6 C5 129.2(2) . . ?
N2 C7 N3 110.04(19) . . ?
N2 C7 C8 124.0(2) . . ?
N3 C7 C8 126.0(2) . . ?
N6 C8 C9 123.0(2) . . ?
N6 C8 C7 117.5(2) . . ?
C9 C8 C7 119.5(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N6 C12 C11 123.3(2) . . ?
N6 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N10 2.2953(19) . ?
Cd1 N7 2.3010(19) . ?
Cd1 N1 2.328(2) . ?
Cd1 N7 2.3446(19) 5_556 ?
Cd1 N10 2.3800(19) 2 ?
Cd1 N5 2.4167(19) . ?
N1 C6 1.316(3) . ?
N1 N2 1.367(3) . ?
N2 C7 1.317(3) . ?
N3 C6 1.359(3) . ?
N3 C7 1.380(3) . ?
N3 N4 1.418(3) . ?
N4 H4A 0.8999 . ?
N4 H4B 0.9000 . ?
N5 C1 1.338(3) . ?
N5 C5 1.348(3) . ?
N6 C8 1.338(3) . ?
N6 C12 1.340(3) . ?
N7 N8 1.204(3) . ?
N7 Cd1 2.3446(19) 5_556 ?
N8 N9 1.152(3) . ?
N10 N11 1.198(3) . ?
N10 Cd1 2.3800(19) 2 ?
N11 N12 1.152(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(3) . ?
C7 C8 1.470(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4B N6 0.90 2.12 2.844(3) 136.3 .
N4 H4B N9 0.90 2.50 3.029(3) 117.6 1_565
