#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:18:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179571 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/36/4503682.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_4503682
loop_
_publ_author_name
'Huang, Yong-Quan'
'Zhao, Xiao-Qing'
'Shi, Wei'
'Liu, Wen-Yong'
'Chen, Zhong-Lei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Anions-Directed Metal-Mediated Assemblies of Coordination Polymers Based
 on the Bis(4,4′-bis-1,2,4-triazole) Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3652
_journal_paper_doi               10.1021/cg8002564
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C12 H12 Cd Cl2 N18 O8'
_chemical_formula_weight         719.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   11.1514(9)
_cell_length_b                   11.1514(9)
_cell_length_c                   102.578(11)
_cell_measurement_reflns_used    5980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.25
_cell_volume                     11047.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       119
_diffrn_reflns_limit_l_min       -127
_diffrn_reflns_number            19245
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.789159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.466
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+87.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                1902
_reflns_number_total             2523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8002564_si_007.cif
_cod_data_source_block           050827a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        11047.0(18)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4503682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Cd1 Cd 0.0000 0.0000 0.0000 0.02097(18) Uani 1 6 d S
Cd2 Cd 0.6667 0.3333 0.063135(4) 0.01925(16) Uani 1 3 d S
N1 N 0.1389(4) 0.2013(4) 0.01193(4) 0.0343(9) Uani 1 1 d .
N2 N 0.0936(4) 0.2809(4) 0.01832(4) 0.0406(10) Uani 1 1 d .
N3 N 0.2952(4) 0.3299(4) 0.02566(3) 0.0288(8) Uani 1 1 d .
N4 N 0.4149(4) 0.3860(3) 0.03306(3) 0.0277(8) Uani 1 1 d .
N5 N 0.6312(4) 0.5070(4) 0.03852(4) 0.0403(10) Uani 1 1 d .
N6 N 0.5564(4) 0.4126(4) 0.04843(3) 0.0317(8) Uani 1 1 d .
N7 N 0.6544(3) 0.4958(3) 0.07670(3) 0.0207(7) Uani 1 1 d .
N8 N 0.6667 0.6853(4) 0.0833 0.0251(10) Uani 1 2 d S
N9 N 0.6667 0.8088(4) 0.0833 0.0309(12) Uani 1 2 d S
N10 N 0.6154(7) 0.9674(5) 0.08784(5) 0.0804(18) Uani 1 1 d .
C1 C 0.2584(5) 0.2315(5) 0.01638(4) 0.0352(11) Uani 1 1 d .
H1 H 0.3108 0.1922 0.0137 0.043(14) Uiso 1 1 calc R
C2 C 0.1899(5) 0.3571(5) 0.02648(5) 0.0435(12) Uani 1 1 d .
H2 H 0.1874 0.4213 0.0321 0.064(17) Uiso 1 1 calc R
C3 C 0.5426(5) 0.4878(5) 0.02952(5) 0.0404(11) Uani 1 1 d .
H3 H 0.5634 0.5368 0.0217 0.053(15) Uiso 1 1 calc R
C4 C 0.4289(5) 0.3422(5) 0.04487(4) 0.0315(10) Uani 1 1 d .
H4 H 0.3577 0.2721 0.0497 0.035(13) Uiso 1 1 calc R
C5 C 0.6460(4) 0.6024(4) 0.07285(4) 0.0242(8) Uani 1 1 d .
H5 H 0.6287 0.6192 0.0644 0.040(13) Uiso 1 1 calc R
C6 C 0.5832(7) 0.8406(6) 0.09020(7) 0.0661(18) Uani 1 1 d .
H6 H 0.5132 0.7806 0.0958 0.32(9) Uiso 1 1 d R
Cl1 Cl 1.0000 0.0000 0.04777(2) 0.0565(6) Uani 1 3 d S
Cl2 Cl 0.3333 0.6667 0.05611(2) 0.0526(6) Uani 1 3 d S
Cl3 Cl 0.3333 0.6667 0.00206(4) 0.0966(11) Uani 1 3 d S
O1 O 1.0000 0.0000 0.03425(11) 0.146(4) Uani 1 3 d SU
O2 O 0.9511(6) 0.0875(6) 0.05246(6) 0.1018(18) Uani 1 1 d U
O3 O 0.3333 0.6667 0.06980(14) 0.168(5) Uani 1 3 d SU
O4 O 0.3461(8) 0.7899(7) 0.05174(7) 0.139(3) Uani 1 1 d U
O5 O 0.3333 0.6667 0.01538(12) 0.133(4) Uani 1 3 d SU
O6 O 0.4399(12) 0.7906(12) -0.00186(10) 0.240(5) Uani 1 1 d U
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'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N1 95.08(13) 21 19
N1 Cd1 N1 95.08(13) 21 20
N1 Cd1 N1 95.08(13) 19 20
N1 Cd1 N1 84.92(13) 21 .
N1 Cd1 N1 179.99(18) 19 .
N1 Cd1 N1 84.92(13) 20 .
N1 Cd1 N1 179.986(1) 21 3
N1 Cd1 N1 84.92(13) 19 3
N1 Cd1 N1 84.93(13) 20 3
N1 Cd1 N1 95.07(13) . 3
N1 Cd1 N1 84.93(13) 21 2
N1 Cd1 N1 84.93(13) 19 2
N1 Cd1 N1 179.986(1) 20 2
N1 Cd1 N1 95.07(13) . 2
N1 Cd1 N1 95.07(13) 3 2
N7 Cd2 N7 88.30(11) . 3_665
N7 Cd2 N7 88.30(11) . 2_655
N7 Cd2 N7 88.30(11) 3_665 2_655
N7 Cd2 N6 81.29(11) . .
N7 Cd2 N6 157.66(12) 3_665 .
N7 Cd2 N6 110.94(12) 2_655 .
N7 Cd2 N6 157.66(12) . 2_655
N7 Cd2 N6 110.94(12) 3_665 2_655
N7 Cd2 N6 81.29(11) 2_655 2_655
N6 Cd2 N6 84.05(13) . 2_655
N7 Cd2 N6 110.94(12) . 3_665
N7 Cd2 N6 81.29(11) 3_665 3_665
N7 Cd2 N6 157.66(12) 2_655 3_665
N6 Cd2 N6 84.05(13) . 3_665
N6 Cd2 N6 84.05(13) 2_655 3_665
C1 N1 N2 109.1(3) . .
C1 N1 Cd1 122.7(3) . .
N2 N1 Cd1 125.8(3) . .
C2 N2 N1 106.2(4) . .
C1 N3 C2 106.3(4) . .
C1 N3 N4 125.8(3) . .
C2 N3 N4 127.9(3) . .
C4 N4 C3 106.4(4) . .
C4 N4 N3 126.2(4) . .
C3 N4 N3 127.2(4) . .
C3 N5 N6 106.0(4) . .
C4 N6 N5 108.3(3) . .
C4 N6 Cd2 124.9(3) . .
N5 N6 Cd2 121.0(3) . .
C5 N7 N7 108.1(2) . 18_654
C5 N7 Cd2 125.9(2) . .
N7 N7 Cd2 125.22(9) 18_654 .
C5 N8 C5 107.1(4) . 18_654
C5 N8 N9 126.5(2) . .
C5 N8 N9 126.5(2) 18_654 .
C6 N9 C6 105.1(6) 18_654 .
C6 N9 N8 127.4(3) 18_654 .
C6 N9 N8 127.4(3) . .
C6 N10 N10 107.6(4) . 18_654
N1 C1 N3 108.4(4) . .
N1 C1 H1 125.8 . .
N3 C1 H1 125.8 . .
N2 C2 N3 110.0(4) . .
N2 C2 H2 125.0 . .
N3 C2 H2 125.0 . .
N5 C3 N4 110.1(4) . .
N5 C3 H3 124.9 . .
N4 C3 H3 124.9 . .
N6 C4 N4 109.1(4) . .
N6 C4 H4 125.4 . .
N4 C4 H4 125.4 . .
N7 C5 N8 108.4(3) . .
N7 C5 H5 125.8 . .
N8 C5 H5 125.8 . .
N10 C6 N9 109.8(6) . .
N10 C6 H6 125.1 . .
N9 C6 H6 125.1 . .
O1 Cl1 O2 109.8(3) . .
O1 Cl1 O2 109.8(3) . 3_765
O2 Cl1 O2 109.1(3) . 3_765
O1 Cl1 O2 109.8(3) . 2_645
O2 Cl1 O2 109.1(3) . 2_645
O2 Cl1 O2 109.1(3) 3_765 2_645
O4 Cl2 O4 110.0(3) 3_565 2_665
O4 Cl2 O4 110.0(3) 3_565 .
O4 Cl2 O4 110.0(3) 2_665 .
O4 Cl2 O3 108.9(3) 3_565 .
O4 Cl2 O3 108.9(3) 2_665 .
O4 Cl2 O3 108.9(3) . .
O6 Cl3 O6 111.6(5) 2_665 .
O6 Cl3 O6 111.6(5) 2_665 3_565
O6 Cl3 O6 111.6(5) . 3_565
O6 Cl3 O5 107.2(5) 2_665 .
O6 Cl3 O5 107.2(5) . .
O6 Cl3 O5 107.2(5) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.337(4) 21
Cd1 N1 2.337(4) 19
Cd1 N1 2.337(4) 20
Cd1 N1 2.337(4) .
Cd1 N1 2.337(4) 3
Cd1 N1 2.337(4) 2
Cd2 N7 2.342(3) .
Cd2 N7 2.342(3) 3_665
Cd2 N7 2.342(3) 2_655
Cd2 N6 2.378(3) .
Cd2 N6 2.378(3) 2_655
Cd2 N6 2.378(4) 3_665
N1 C1 1.285(6) .
N1 N2 1.385(5) .
N2 C2 1.289(6) .
N3 C1 1.353(5) .
N3 C2 1.354(6) .
N3 N4 1.383(5) .
N4 C4 1.344(5) .
N4 C3 1.354(6) .
N5 C3 1.290(5) .
N5 N6 1.399(5) .
N6 C4 1.286(5) .
N7 C5 1.301(5) .
N7 N7 1.382(6) 18_654
N8 C5 1.361(4) .
N8 C5 1.361(4) 18_654
N8 N9 1.377(6) .
N9 C6 1.348(6) 18_654
N9 C6 1.348(6) .
N10 C6 1.297(7) .
N10 N10 1.355(11) 18_654
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
Cl1 O1 1.387(12) .
Cl1 O2 1.419(5) .
Cl1 O2 1.419(5) 3_765
Cl1 O2 1.419(5) 2_645
Cl2 O4 1.384(7) 3_565
Cl2 O4 1.384(7) 2_665
Cl2 O4 1.384(7) .
Cl2 O3 1.404(14) .
Cl3 O6 1.357(10) 2_665
Cl3 O6 1.357(10) .
Cl3 O6 1.357(10) 3_565
Cl3 O5 1.366(12) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 N1 C1 -143.6(4) 21 .
N1 Cd1 N1 C1 77.5(4) 19 .
N1 Cd1 N1 C1 -48.0(3) 20 .
N1 Cd1 N1 C1 36.4(4) 3 .
N1 Cd1 N1 C1 132.0(3) 2 .
N1 Cd1 N1 N2 56.2(3) 21 .
N1 Cd1 N1 N2 -82.7(4) 19 .
N1 Cd1 N1 N2 151.8(4) 20 .
N1 Cd1 N1 N2 -123.8(3) 3 .
N1 Cd1 N1 N2 -28.3(4) 2 .
C1 N1 N2 C2 0.1(6) . .
Cd1 N1 N2 C2 162.6(4) . .
C1 N3 N4 C4 -93.2(6) . .
C2 N3 N4 C4 84.1(6) . .
C1 N3 N4 C3 81.4(6) . .
C2 N3 N4 C3 -101.4(6) . .
C3 N5 N6 C4 0.4(5) . .
C3 N5 N6 Cd2 154.9(3) . .
N7 Cd2 N6 C4 -108.2(4) . .
N7 Cd2 N6 C4 -171.4(3) 3_665 .
N7 Cd2 N6 C4 -23.4(4) 2_655 .
N6 Cd2 N6 C4 54.9(4) 2_655 .
N6 Cd2 N6 C4 139.5(3) 3_665 .
N7 Cd2 N6 N5 101.6(3) . .
N7 Cd2 N6 N5 38.5(5) 3_665 .
N7 Cd2 N6 N5 -173.6(3) 2_655 .
N6 Cd2 N6 N5 -95.3(2) 2_655 .
N6 Cd2 N6 N5 -10.7(3) 3_665 .
N7 Cd2 N7 C5 136.0(4) 3_665 .
N7 Cd2 N7 C5 -135.6(4) 2_655 .
N6 Cd2 N7 C5 -24.1(3) . .
N6 Cd2 N7 C5 -73.7(5) 2_655 .
N6 Cd2 N7 C5 56.0(3) 3_665 .
N7 Cd2 N7 N7 -32.1(3) 3_665 18_654
N7 Cd2 N7 N7 56.2(3) 2_655 18_654
N6 Cd2 N7 N7 167.7(4) . 18_654
N6 Cd2 N7 N7 118.2(4) 2_655 18_654
N6 Cd2 N7 N7 -112.1(4) 3_665 18_654
C5 N8 N9 C6 -59.4(4) . 18_654
C5 N8 N9 C6 120.6(4) 18_654 18_654
C5 N8 N9 C6 120.7(4) . .
C5 N8 N9 C6 -59.3(4) 18_654 .
N2 N1 C1 N3 0.0(5) . .
Cd1 N1 C1 N3 -163.1(3) . .
C2 N3 C1 N1 -0.1(5) . .
N4 N3 C1 N1 177.7(4) . .
N1 N2 C2 N3 -0.2(6) . .
C1 N3 C2 N2 0.2(6) . .
N4 N3 C2 N2 -177.5(4) . .
N6 N5 C3 N4 -0.1(5) . .
C4 N4 C3 N5 -0.1(5) . .
N3 N4 C3 N5 -175.5(4) . .
N5 N6 C4 N4 -0.4(5) . .
Cd2 N6 C4 N4 -153.7(3) . .
C3 N4 C4 N6 0.3(5) . .
N3 N4 C4 N6 175.8(4) . .
N7 N7 C5 N8 0.9(5) 18_654 .
Cd2 N7 C5 N8 -168.89(19) . .
C5 N8 C5 N7 -0.38(19) 18_654 .
N9 N8 C5 N7 179.62(19) . .
N10 N10 C6 N9 2.6(10) 18_654 .
C6 N9 C6 N10 -1.0(4) 18_654 .
N8 N9 C6 N10 179.0(4) . .
