#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509226.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_4509226
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            'C4 H6 Cd2 Cl2 N8 O'
_chemical_formula_weight         477.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.885(2)
_cell_length_b                   9.5013(19)
_cell_length_c                   12.782(3)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      25.0009
_cell_measurement_theta_min      2.7423
_cell_volume                     1118.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14127
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                2455
_reflns_number_total             2875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8010629sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1118.6(4)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4509226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N8 N 0.2612(3) 1.1292(2) 0.5226(2) 0.0073(5) Uani 1 1 d .
N7 N 0.2421(3) 1.2222(2) 0.4382(2) 0.0078(5) Uani 1 1 d .
N6 N 0.2480(3) 1.1536(2) 0.3507(2) 0.0078(5) Uani 1 1 d .
N5 N 0.2690(3) 1.0156(2) 0.3744(2) 0.0087(5) Uani 1 1 d .
C4 C 0.2763(3) 1.0037(3) 0.4802(2) 0.0073(6) Uani 1 1 d .
C3 C 0.2912(3) 0.8683(3) 0.5426(2) 0.0081(6) Uani 1 1 d .
H3A H 0.1951 0.8327 0.5321 0.010 Uiso 1 1 calc R
H3B H 0.3410 0.8859 0.6222 0.010 Uiso 1 1 calc R
N1 N 0.5010(3) 0.6224(3) 0.6844(2) 0.0092(5) Uani 1 1 d .
Cd1 Cd 0.28298(2) 0.22341(2) 0.699259(17) 0.00608(6) Uani 1 1 d .
Cd2 Cd 0.10988(2) 0.43287(2) 0.416378(17) 0.00707(6) Uani 1 1 d .
Cl2 Cl 0.15058(9) 0.49923(8) 0.23824(6) 0.01263(16) Uani 1 1 d .
Cl1 Cl -0.02529(8) 0.66502(8) 0.42154(6) 0.00852(15) Uani 1 1 d .
O1W O -0.1121(3) 0.3358(3) 0.30819(19) 0.0143(5) Uani 1 1 d .
N4 N 0.3180(3) 0.5147(3) 0.5587(2) 0.0075(5) Uani 1 1 d .
N3 N 0.3735(3) 0.4331(2) 0.6515(2) 0.0087(5) Uani 1 1 d .
N2 N 0.4826(3) 0.4971(3) 0.7266(2) 0.0105(5) Uani 1 1 d .
C1 C 0.3993(3) 0.6303(3) 0.5811(2) 0.0075(6) Uani 1 1 d .
C2 C 0.3744(3) 0.7558(3) 0.5049(2) 0.0091(6) Uani 1 1 d .
H2A H 0.3192 0.7281 0.4282 0.011 Uiso 1 1 calc R
H2B H 0.4669 0.7935 0.5076 0.011 Uiso 1 1 calc R
H2WA H -0.179(6) 0.377(5) 0.251(5) 0.072(18) Uiso 1 1 d .
H1WA H -0.132(5) 0.266(5) 0.284(4) 0.046(16) Uiso 1 1 d .
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
C4 N8 N7 105.2(2) . .
C4 N8 Cd1 137.57(19) . 1_565
N7 N8 Cd1 116.86(17) . 1_565
N6 N7 N8 108.6(2) . .
N6 N7 Cd2 121.02(18) . 1_565
N8 N7 Cd2 124.14(17) . 1_565
N7 N6 N5 110.0(2) . .
N7 N6 Cd1 120.77(18) . 4_575
N5 N6 Cd1 127.12(18) . 4_575
C4 N5 N6 105.0(2) . .
N5 C4 N8 111.2(3) . .
N5 C4 C3 125.0(3) . .
N8 C4 C3 123.6(3) . .
C4 C3 C2 113.1(2) . .
C4 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C1 N1 N2 106.4(2) . .
C1 N1 Cd1 142.6(2) . 2_656
N2 N1 Cd1 109.59(18) . 2_656
N1 Cd1 N3 99.68(9) 2_646 .
N1 Cd1 N8 101.48(9) 2_646 1_545
N3 Cd1 N8 89.09(8) . 1_545
N1 Cd1 N6 93.04(9) 2_646 4_576
N3 Cd1 N6 88.66(8) . 4_576
N8 Cd1 N6 165.48(9) 1_545 4_576
N1 Cd1 Cl2 87.22(7) 2_646 4_566
N3 Cd1 Cl2 173.09(7) . 4_566
N8 Cd1 Cl2 89.85(6) 1_545 4_566
N6 Cd1 Cl2 90.66(6) 4_576 4_566
N1 Cd1 Cl1 175.26(6) 2_646 3_566
N3 Cd1 Cl1 83.50(7) . 3_566
N8 Cd1 Cl1 82.02(7) 1_545 3_566
N6 Cd1 Cl1 83.47(7) 4_576 3_566
Cl2 Cd1 Cl1 89.60(3) 4_566 3_566
O1W Cd2 N4 167.09(8) . .
O1W Cd2 N7 95.56(9) . 1_545
N4 Cd2 N7 84.04(9) . 1_545
O1W Cd2 Cl2 89.29(7) . .
N4 Cd2 Cl2 103.62(7) . .
N7 Cd2 Cl2 93.20(6) 1_545 .
O1W Cd2 Cl1 88.21(7) . .
N4 Cd2 Cl1 90.77(6) . .
N7 Cd2 Cl1 172.26(6) 1_545 .
Cl2 Cd2 Cl1 93.60(3) . .
O1W Cd2 Cl1 80.15(7) . 3_566
N4 Cd2 Cl1 86.96(6) . 3_566
N7 Cd2 Cl1 85.89(6) 1_545 3_566
Cl2 Cd2 Cl1 169.25(3) . 3_566
Cl1 Cd2 Cl1 88.11(3) . 3_566
Cd2 Cl2 Cd1 102.87(3) . 4_565
Cd2 Cl1 Cd2 91.89(3) . 3_566
Cd2 Cl1 Cd1 135.64(3) . 3_566
Cd2 Cl1 Cd1 94.89(3) 3_566 3_566
Cd2 O1W H2WA 125(3) . .
Cd2 O1W H1WA 132(4) . .
H2WA O1W H1WA 93(4) . .
C1 N4 N3 105.3(2) . .
C1 N4 Cd2 137.5(2) . .
N3 N4 Cd2 117.02(18) . .
N2 N3 N4 109.9(2) . .
N2 N3 Cd1 119.61(19) . .
N4 N3 Cd1 129.81(19) . .
N3 N2 N1 108.2(2) . .
N4 C1 N1 110.1(3) . .
N4 C1 C2 124.9(3) . .
N1 C1 C2 124.8(3) . .
C1 C2 C3 109.3(2) . .
C1 C2 H2A 109.8 . .
C3 C2 H2A 109.8 . .
C1 C2 H2B 109.8 . .
C3 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N8 C4 1.340(4) .
N8 N7 1.353(3) .
N8 Cd1 2.365(2) 1_565
N7 N6 1.315(3) .
N7 Cd2 2.351(2) 1_565
N6 N5 1.345(3) .
N6 Cd1 2.391(2) 4_575
N5 C4 1.332(4) .
C4 C3 1.494(4) .
C3 C2 1.529(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N1 C1 1.340(4) .
N1 N2 1.346(3) .
N1 Cd1 2.321(3) 2_656
Cd1 N1 2.321(3) 2_646
Cd1 N3 2.354(2) .
Cd1 N8 2.365(2) 1_545
Cd1 N6 2.391(2) 4_576
Cd1 Cl2 2.6286(9) 4_566
Cd1 Cl1 2.6722(11) 3_566
Cd2 O1W 2.318(3) .
Cd2 N4 2.330(3) .
Cd2 N7 2.351(2) 1_545
Cd2 Cl2 2.5317(9) .
Cd2 Cl1 2.5920(8) .
Cd2 Cl1 2.6673(9) 3_566
Cl2 Cd1 2.6286(9) 4_565
Cl1 Cd2 2.6673(9) 3_566
Cl1 Cd1 2.6722(11) 3_566
O1W H2WA 0.88(6) .
O1W H1WA 0.73(4) .
N4 C1 1.329(4) .
N4 N3 1.355(3) .
N3 N2 1.305(3) .
C1 C2 1.502(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
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
C4 N8 N7 N6 -0.9(3) . .
Cd1 N8 N7 N6 173.22(18) 1_565 .
C4 N8 N7 Cd2 151.4(2) . 1_565
Cd1 N8 N7 Cd2 -34.5(3) 1_565 1_565
N8 N7 N6 N5 0.8(3) . .
Cd2 N7 N6 N5 -152.48(19) 1_565 .
N8 N7 N6 Cd1 -163.72(17) . 4_575
Cd2 N7 N6 Cd1 43.0(3) 1_565 4_575
N7 N6 N5 C4 -0.4(3) . .
Cd1 N6 N5 C4 162.9(2) 4_575 .
N6 N5 C4 N8 -0.2(3) . .
N6 N5 C4 C3 176.6(3) . .
N7 N8 C4 N5 0.7(3) . .
Cd1 N8 C4 N5 -171.5(2) 1_565 .
N7 N8 C4 C3 -176.2(3) . .
Cd1 N8 C4 C3 11.6(5) 1_565 .
N5 C4 C3 C2 30.4(4) . .
N8 C4 C3 C2 -153.2(3) . .
O1W Cd2 Cl2 Cd1 -89.89(7) . 4_565
N4 Cd2 Cl2 Cd1 90.29(7) . 4_565
N7 Cd2 Cl2 Cd1 5.65(7) 1_545 4_565
Cl1 Cd2 Cl2 Cd1 -178.05(3) . 4_565
Cl1 Cd2 Cl2 Cd1 -79.18(14) 3_566 4_565
O1W Cd2 Cl1 Cd2 80.20(7) . 3_566
N4 Cd2 Cl1 Cd2 -86.93(6) . 3_566
N7 Cd2 Cl1 Cd2 -39.2(5) 1_545 3_566
Cl2 Cd2 Cl1 Cd2 169.37(3) . 3_566
Cl1 Cd2 Cl1 Cd2 0.0 3_566 3_566
O1W Cd2 Cl1 Cd1 -18.76(7) . 3_566
N4 Cd2 Cl1 Cd1 174.12(7) . 3_566
N7 Cd2 Cl1 Cd1 -138.1(5) 1_545 3_566
Cl2 Cd2 Cl1 Cd1 70.42(5) . 3_566
Cl1 Cd2 Cl1 Cd1 -98.95(5) 3_566 3_566
O1W Cd2 N4 C1 -134.5(4) . .
N7 Cd2 N4 C1 136.5(3) 1_545 .
Cl2 Cd2 N4 C1 44.7(3) . .
Cl1 Cd2 N4 C1 -49.2(3) . .
Cl1 Cd2 N4 C1 -137.3(3) 3_566 .
O1W Cd2 N4 N3 39.4(5) . .
N7 Cd2 N4 N3 -49.5(2) 1_545 .
Cl2 Cd2 N4 N3 -141.41(18) . .
Cl1 Cd2 N4 N3 124.70(19) . .
Cl1 Cd2 N4 N3 36.63(19) 3_566 .
C1 N4 N3 N2 0.5(3) . .
Cd2 N4 N3 N2 -175.30(18) . .
C1 N4 N3 Cd1 171.04(19) . .
Cd2 N4 N3 Cd1 -4.7(3) . .
N1 Cd1 N3 N2 -37.0(2) 2_646 .
N8 Cd1 N3 N2 -138.5(2) 1_545 .
N6 Cd1 N3 N2 55.8(2) 4_576 .
Cl2 Cd1 N3 N2 140.3(4) 4_566 .
Cl1 Cd1 N3 N2 139.4(2) 3_566 .
N1 Cd1 N3 N4 153.1(2) 2_646 .
N8 Cd1 N3 N4 51.7(2) 1_545 .
N6 Cd1 N3 N4 -114.0(2) 4_576 .
Cl2 Cd1 N3 N4 -29.6(7) 4_566 .
Cl1 Cd1 N3 N4 -30.4(2) 3_566 .
N4 N3 N2 N1 -0.1(3) . .
Cd1 N3 N2 N1 -171.76(17) . .
C1 N1 N2 N3 -0.3(3) . .
Cd1 N1 N2 N3 -170.12(18) 2_656 .
N3 N4 C1 N1 -0.7(3) . .
Cd2 N4 C1 N1 173.7(2) . .
N3 N4 C1 C2 -176.7(3) . .
Cd2 N4 C1 C2 -2.3(5) . .
N2 N1 C1 N4 0.6(3) . .
Cd1 N1 C1 N4 164.6(2) 2_656 .
N2 N1 C1 C2 176.7(3) . .
Cd1 N1 C1 C2 -19.3(5) 2_656 .
N4 C1 C2 C3 97.6(3) . .
N1 C1 C2 C3 -77.8(4) . .
C4 C3 C2 C1 173.3(2) . .
