#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509229
loop_
_publ_author_name
'Tong, Xiao-Lan'
'Wang, Duo-Zhi'
'Hu, Tong-Liang'
'Song, Wei-Chao'
'Tao, Ying'
'Bu, Xian-He'
_publ_section_title
;
 Zinc and Cadmium Coordination Polymers with Bis(tetrazole) Ligands
 Bearing Flexible Spacers: Synthesis, Crystal Structures, and Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2280
_journal_paper_doi               10.1021/cg8010629
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C5 H5 Cd2 Cl2 N8 O0'
_chemical_formula_weight         472.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           42
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2'
_symmetry_space_group_name_H-M   'F m m 2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.663(5)
_cell_length_b                   37.256(8)
_cell_length_c                   10.932(2)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2968
_cell_measurement_theta_min      2.4470
_cell_volume                     5565(3)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX II 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7910
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          1.017
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2502
_reflns_number_total             2961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8010629sup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
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        5564(2)
_cod_original_sg_symbol_H-M      Fmm2
_cod_database_code               4509229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
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 0.13742(3) 0.122638(9) 0.3374(2) 0.01623(11) Uani 1 1 d .
Cd2 Cd 0.24978(15) 0.183393(9) 0.0883(2) 0.01695(12) Uani 1 1 d .
Cl1 Cl 0.25167(9) 0.17955(3) 0.3391(7) 0.0250(3) Uani 1 1 d .
Cl2 Cl 0.2500 0.2500 0.0902(16) 0.0508(7) Uani 1 2 d S
Cl3 Cl 0.0000 0.07728(5) 0.3345(12) 0.0292(5) Uani 1 2 d S
N1 N 0.2193(14) 0.1010(4) 0.1795(14) 0.029(4) Uani 1 1 d .
N2 N 0.2498(16) 0.12084(12) 0.0933(18) 0.0182(12) Uani 1 1 d .
N3 N 0.2819(12) 0.0995(4) 0.0009(11) 0.020(3) Uani 1 1 d .
N4 N 0.2628(12) 0.0674(3) 0.0283(10) 0.020(3) Uani 1 1 d .
N5 N 0.4206(8) 0.1798(4) 0.0624(13) 0.022(4) Uani 1 1 d .
N6 N 0.4550(9) 0.1569(4) -0.0179(10) 0.019(3) Uani 1 1 d .
N7 N 0.0793(9) 0.1808(3) 0.1064(12) 0.014(3) Uani 1 1 d .
N8 N 0.0485(8) 0.1586(4) 0.1935(12) 0.018(3) Uani 1 1 d .
C1 C 0.2179(18) 0.0649(5) 0.1331(19) 0.046(6) Uani 1 1 d .
C2 C 0.2214(9) 0.03338(19) 0.2145(8) 0.044(2) Uani 1 1 d .
H2A H 0.1595 0.0311 0.2573 0.053 Uiso 1 1 calc R
H2B H 0.2724 0.0368 0.2751 0.053 Uiso 1 1 calc R
C3 C 0.2408(9) 0.0000 0.1452(11) 0.037(3) Uani 1 2 d S
H3A H 0.3088 0.0000 0.1194 0.044 Uiso 1 2 calc SR
H3B H 0.2006 0.0000 0.0720 0.044 Uiso 1 2 calc SR
C4 C 0.5000 0.1956(4) 0.1202(17) 0.023(5) Uani 1 2 d S
C5 C 0.5000 0.22214(13) 0.2192(12) 0.023(4) Uani 1 2 d S
H5A H 0.5615 0.2368 0.2190 0.028 Uiso 1 1 d R
C6 C 0.5000 0.19688(13) 0.3397(12) 0.0176(14) Uani 1 2 d SR
H6A H 0.5701 0.1810 0.3540 0.021 Uiso 1 1 d R
C7 C 0.0000 0.19310(13) 0.0612(12) 0.018(5) Uani 1 2 d SR
C8 C 0.0000 0.21704(13) -0.0501(12) 0.011(3) Uani 1 2 d SR
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 N3 103.35(19) . 12
N1 Cd1 N6 168.0(5) . 12
N3 Cd1 N6 86.5(5) 12 12
N1 Cd1 N8 87.0(5) . .
N3 Cd1 N8 167.2(5) 12 .
N6 Cd1 N8 82.43(14) 12 .
N1 Cd1 Cl3 97.1(5) . .
N3 Cd1 Cl3 96.7(4) 12 .
N6 Cd1 Cl3 88.4(4) 12 .
N8 Cd1 Cl3 89.4(4) . .
N1 Cd1 Cl1 89.9(4) . .
N3 Cd1 Cl1 90.7(4) 12 .
N6 Cd1 Cl1 83.0(3) 12 .
N8 Cd1 Cl1 81.7(3) . .
Cl3 Cd1 Cl1 168.34(5) . .
N2 Cd2 N7 87.5(6) . .
N2 Cd2 N5 86.9(7) . .
N7 Cd2 N5 174.0(3) . .
N2 Cd2 Cl2 178.1(7) . .
N7 Cd2 Cl2 92.4(3) . .
N5 Cd2 Cl2 93.3(4) . .
N2 Cd2 Cl1 88.3(5) . 12_554
N7 Cd2 Cl1 94.3(3) . 12_554
N5 Cd2 Cl1 83.4(4) . 12_554
Cl2 Cd2 Cl1 93.5(4) . 12_554
N2 Cd2 Cl1 85.7(5) . .
N7 Cd2 Cl1 85.6(4) . .
N5 Cd2 Cl1 96.2(4) . .
Cl2 Cd2 Cl1 92.5(4) . .
Cl1 Cd2 Cl1 174.00(6) 12_554 .
Cd1 Cl1 Cd2 92.58(18) . 12
Cd1 Cl1 Cd2 91.68(18) . .
Cd2 Cl1 Cd2 173.92(6) 12 .
Cd2 Cl2 Cd2 179.0(8) 14 .
Cd1 Cl3 Cd1 96.02(7) . 4
N2 N1 C1 106.7(15) . .
N2 N1 Cd1 122.4(11) . .
C1 N1 Cd1 127.5(13) . .
N1 N2 N3 108.6(5) . .
N1 N2 Cd2 126.8(13) . .
N3 N2 Cd2 124.6(12) . .
N4 N3 N2 108.2(13) . .
N4 N3 Cd1 130.4(10) . 12_554
N2 N3 Cd1 121.3(10) . 12_554
N3 N4 C1 112.0(16) . .
N6 N5 C4 107.5(12) . .
N6 N5 Cd2 118.3(9) . .
C4 N5 Cd2 134.1(11) . .
N6 N6 N5 111.0(8) 4_655 .
N6 N6 Cd1 121.9(3) 4_655 12_554
N5 N6 Cd1 126.9(10) . 12_554
C7 N7 N8 103.4(11) . .
C7 N7 Cd2 142.9(9) . .
N8 N7 Cd2 113.7(9) . .
N8 N8 N7 108.5(8) 4 .
N8 N8 Cd1 120.5(3) 4 .
N7 N8 Cd1 131.1(9) . .
N4 C1 N1 103.7(18) . .
N4 C1 C2 124.9(18) . .
N1 C1 C2 122.2(16) . .
C1 C2 C3 111.5(10) . .
C1 C2 H2A 109.3 . .
C3 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C2 C3 C2 114.3(9) . 3
C2 C3 H3A 108.7 . .
C2 C3 H3A 108.7 3 .
C2 C3 H3B 108.7 . .
C2 C3 H3B 108.7 3 .
H3A C3 H3B 107.6 . .
N5 C4 N5 102.9(17) 4_655 .
N5 C4 C5 128.6(8) 4_655 .
N5 C4 C5 128.6(8) . .
C4 C5 C6 102.1(5) . .
C4 C5 H5A 111.5 . .
C6 C5 H5A 108.7 . .
C8 C6 C5 112.5 9 .
C8 C6 H6A 99.1 9 .
C5 C6 H6A 114.5 . .
N7 C7 N7 116.2(13) . 4
N7 C7 C8 121.7(7) . .
N7 C7 C8 121.7(7) 4 .
C6 C8 C7 111.8 9_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.208(16) .
Cd1 N3 2.270(14) 12
Cd1 N6 2.393(11) 12
Cd1 N8 2.397(13) .
Cd1 Cl3 2.5262(14) .
Cd1 Cl1 2.6329(13) .
Cd2 N2 2.331(5) .
Cd2 N7 2.340(13) .
Cd2 N5 2.355(12) .
Cd2 Cl2 2.4816(6) .
Cd2 Cl1 2.728(7) 12_554
Cd2 Cl1 2.746(7) .
Cl1 Cd2 2.728(7) 12
Cl2 Cd2 2.4816(6) 14
Cl3 Cd1 2.5262(14) 4
N1 N2 1.27(2) .
N1 C1 1.44(2) .
N2 N3 1.36(2) .
N3 N4 1.260(17) .
N3 Cd1 2.270(14) 12_554
N4 C1 1.304(13) .
N5 N6 1.310(19) .
N5 C4 1.387(17) .
N6 N6 1.23(3) 4_655
N6 Cd1 2.393(11) 12_554
N7 C7 1.276(14) .
N7 N8 1.330(19) .
N8 N8 1.32(2) 4
C1 C2 1.47(2) .
C2 C3 1.481(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C2 1.481(9) 3
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N5 1.387(17) 4_655
C4 C5 1.466(15) .
C5 C6 1.6184 .
C5 H5A 1.0028 .
C6 C8 1.4199 9
C6 H6A 1.1374 .
C7 N7 1.276(14) 4
C7 C8 1.5082 .
C8 C6 1.4199 9_454
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 Cl1 Cd2 -143.5(4) . 12
N3 Cd1 Cl1 Cd2 -40.2(4) 12 12
N6 Cd1 Cl1 Cd2 46.2(3) 12 12
N8 Cd1 Cl1 Cd2 129.5(3) . 12
Cl3 Cd1 Cl1 Cd2 89.4(17) . 12
N1 Cd1 Cl1 Cd2 40.8(4) . .
N3 Cd1 Cl1 Cd2 144.2(4) 12 .
N6 Cd1 Cl1 Cd2 -129.5(3) 12 .
N8 Cd1 Cl1 Cd2 -46.2(3) . .
Cl3 Cd1 Cl1 Cd2 -86.2(17) . .
N2 Cd2 Cl1 Cd1 -36.4(6) . .
N7 Cd2 Cl1 Cd1 51.5(3) . .
N5 Cd2 Cl1 Cd1 -122.7(4) . .
Cl2 Cd2 Cl1 Cd1 143.69(6) . .
Cl1 Cd2 Cl1 Cd1 -37.5(8) 12_554 .
N2 Cd2 Cl1 Cd2 -171.0(8) . 12
N7 Cd2 Cl1 Cd2 -83.1(6) . 12
N5 Cd2 Cl1 Cd2 102.7(6) . 12
Cl2 Cd2 Cl1 Cd2 9.1(5) . 12
Cl1 Cd2 Cl1 Cd2 -172.1(10) 12_554 12
N2 Cd2 Cl2 Cd2 178(100) . 14
N7 Cd2 Cl2 Cd2 -94.9(3) . 14
N5 Cd2 Cl2 Cd2 83.1(4) . 14
Cl1 Cd2 Cl2 Cd2 -0.41(8) 12_554 14
Cl1 Cd2 Cl2 Cd2 179.46(9) . 14
N1 Cd1 Cl3 Cd1 -128.7(5) . 4
N3 Cd1 Cl3 Cd1 126.9(5) 12 4
N6 Cd1 Cl3 Cd1 40.6(4) 12 4
N8 Cd1 Cl3 Cd1 -41.8(4) . 4
Cl1 Cd1 Cl3 Cd1 -2.2(19) . 4
N3 Cd1 N1 N2 -130(2) 12 .
N6 Cd1 N1 N2 15(4) 12 .
N8 Cd1 N1 N2 43(2) . .
Cl3 Cd1 N1 N2 131.8(19) . .
Cl1 Cd1 N1 N2 -38.9(19) . .
N3 Cd1 N1 C1 74.0(18) 12 .
N6 Cd1 N1 C1 -141(2) 12 .
N8 Cd1 N1 C1 -113.6(19) . .
Cl3 Cd1 N1 C1 -24.6(19) . .
Cl1 Cd1 N1 C1 164.7(19) . .
C1 N1 N2 N3 -9(3) . .
Cd1 N1 N2 N3 -169.6(8) . .
C1 N1 N2 Cd2 170.0(17) . .
Cd1 N1 N2 Cd2 9(3) . .
N7 Cd2 N2 N1 -61(2) . .
N5 Cd2 N2 N1 121(2) . .
Cl2 Cd2 N2 N1 26(19) . .
Cl1 Cd2 N2 N1 -155(2) 12_554 .
Cl1 Cd2 N2 N1 25(2) . .
N7 Cd2 N2 N3 117.9(19) . .
N5 Cd2 N2 N3 -59.9(19) . .
Cl2 Cd2 N2 N3 -155(16) . .
Cl1 Cd2 N2 N3 23.5(19) 12_554 .
Cl1 Cd2 N2 N3 -156.4(19) . .
N1 N2 N3 N4 5(3) . .
Cd2 N2 N3 N4 -173.6(15) . .
N1 N2 N3 Cd1 -171.4(10) . 12_554
Cd2 N2 N3 Cd1 10(3) . 12_554
N2 N3 N4 C1 1(2) . .
Cd1 N3 N4 C1 177.5(13) 12_554 .
N2 Cd2 N5 N6 46.3(13) . .
N7 Cd2 N5 N6 25(7) . .
Cl2 Cd2 N5 N6 -135.6(12) . .
Cl1 Cd2 N5 N6 -42.4(11) 12_554 .
Cl1 Cd2 N5 N6 131.5(11) . .
N2 Cd2 N5 C4 -129.1(15) . .
N7 Cd2 N5 C4 -150(6) . .
Cl2 Cd2 N5 C4 49.0(15) . .
Cl1 Cd2 N5 C4 142.2(15) 12_554 .
Cl1 Cd2 N5 C4 -43.9(15) . .
C4 N5 N6 N6 -0.7(13) . 4_655
Cd2 N5 N6 N6 -177.2(5) . 4_655
C4 N5 N6 Cd1 -175.1(9) . 12_554
Cd2 N5 N6 Cd1 8.3(17) . 12_554
N2 Cd2 N7 C7 -131.9(17) . .
N5 Cd2 N7 C7 -111(5) . .
Cl2 Cd2 N7 C7 49.9(16) . .
Cl1 Cd2 N7 C7 -43.8(16) 12_554 .
Cl1 Cd2 N7 C7 142.2(16) . .
N2 Cd2 N7 N8 47.2(12) . .
N5 Cd2 N7 N8 68(7) . .
Cl2 Cd2 N7 N8 -131.0(11) . .
Cl1 Cd2 N7 N8 135.3(10) 12_554 .
Cl1 Cd2 N7 N8 -38.7(10) . .
C7 N7 N8 N8 1.0(11) . 4
Cd2 N7 N8 N8 -178.5(4) . 4
C7 N7 N8 Cd1 -178.3(10) . .
Cd2 N7 N8 Cd1 2.2(17) . .
N1 Cd1 N8 N8 128.3(5) . 4
N3 Cd1 N8 N8 -87(2) 12 4
N6 Cd1 N8 N8 -57.3(3) 12 4
Cl3 Cd1 N8 N8 31.2(3) . 4
Cl1 Cd1 N8 N8 -141.4(3) . 4
N1 Cd1 N8 N7 -52.5(15) . .
N3 Cd1 N8 N7 92(3) 12 .
N6 Cd1 N8 N7 121.9(16) 12 .
Cl3 Cd1 N8 N7 -149.6(14) . .
Cl1 Cd1 N8 N7 37.9(14) . .
N3 N4 C1 N1 -6.2(13) . .
N3 N4 C1 C2 -153(2) . .
N2 N1 C1 N4 9(2) . .
Cd1 N1 C1 N4 168.7(11) . .
N2 N1 C1 C2 157(2) . .
Cd1 N1 C1 C2 -43(3) . .
N4 C1 C2 C3 -26(2) . .
N1 C1 C2 C3 -167.5(19) . .
C1 C2 C3 C2 -165.7(12) . 3
N6 N5 C4 N5 1(2) . 4_655
Cd2 N5 C4 N5 176.8(4) . 4_655
N6 N5 C4 C5 -178.1(11) . .
Cd2 N5 C4 C5 -2(2) . .
N5 C4 C5 C6 -89.4(13) 4_655 .
N5 C4 C5 C6 89.4(13) . .
C4 C5 C6 C8 180.0 . 9
N8 N7 C7 N7 -2(2) . 4
Cd2 N7 C7 N7 177.4(4) . 4
N8 N7 C7 C8 -174.0(8) . .
Cd2 N7 C7 C8 5.1(19) . .
N7 C7 C8 C6 85.9(8) . 9_454
N7 C7 C8 C6 -85.9(8) 4 9_454
