data_2202248
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m14
_journal_page_last  m16
_publ_section_title
;
Chain structure of
catena-poly[[bis[cis-1-(2,4,6-trimethylphenyl)tetrazole-\kN^4^]copper(II)]-
di-\m-chloro]
;
loop_
_publ_author_name
  'Ivashkevich, Dmitry O.'
  'Lyakhov, Alexander S.'
  'Degtyarik, Mikhail M.'
  'Gaponik, Pavel N.'
_chemical_formula_moiety  'C20 H24 Cl2 Cu N8'
_chemical_formula_sum  'C20 H24 Cl2 Cu N8'
_chemical_formula_iupac  '[Cu Cl2 (C10 H12 N4)2]'
_chemical_formula_weight  510.91
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.283(2)
_cell_length_b  12.032(3)
_cell_length_c  13.912(3)
_cell_angle_alpha  85.97(2)
_cell_angle_beta  84.19(2)
_cell_angle_gamma  75.82(2)
_cell_volume  1174.6(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.445
_diffrn_ambient_temperature  293(2)
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu 0.24089(4) 0.52686(2) 0.94977(2) 0.03822(11) Uani d . 1 . . Cu
  Cl2 0.15836(8) 0.36384(5) 1.00909(4) 0.03919(14) Uani d . 1 . . Cl
  Cl1 0.34121(8) 0.55903(5) 1.09279(4) 0.04137(15) Uani d . 1 . . Cl
  N1A 0.3595(3) 0.83681(16) 0.85790(15) 0.0369(4) Uani d . 1 . . N
  N2A 0.2020(3) 0.8432(2) 0.81116(18) 0.0530(6) Uani d . 1 . . N
  N3A 0.1480(3) 0.7501(2) 0.83473(19) 0.0561(6) Uani d . 1 . . N
  N4A 0.2662(3) 0.68303(17) 0.89616(15) 0.0396(4) Uani d . 1 . . N
  C5A 0.3954(3) 0.7374(2) 0.90895(18) 0.0380(5) Uani d . 1 . . C
  H5A 0.4961 0.7111 0.9474 0.046 Uiso calc R 1 . . H
  C6A 0.4664(3) 0.92333(19) 0.84219(17) 0.0361(5) Uani d . 1 . . C
  C7A 0.3952(3) 1.0284(2) 0.88457(17) 0.0386(5) Uani d . 1 . . C
  C8A 0.5012(4) 1.1103(2) 0.86538(19) 0.0430(5) Uani d . 1 . . C
  H8A 0.4580 1.1812 0.8931 0.052 Uiso calc R 1 . . H
  C9A 0.6702(4) 1.0890(2) 0.80590(19) 0.0440(5) Uani d . 1 . . C
  C10A 0.7343(4) 0.9829(2) 0.76594(19) 0.0444(6) Uani d . 1 . . C
  H10A 0.8480 0.9683 0.7268 0.053 Uiso calc R 1 . . H
  C11A 0.6354(3) 0.8978(2) 0.78199(18) 0.0400(5) Uani d . 1 . . C
  C12A 0.2122(4) 1.0536(3) 0.9489(2) 0.0537(7) Uani d . 1 . . C
  H12A 0.1880 1.1301 0.9709 0.080 Uiso calc R 1 . . H
  H12B 0.2224 0.9998 1.0035 0.080 Uiso calc R 1 . . H
  H12C 0.1096 1.0470 0.9132 0.080 Uiso calc R 1 . . H
  C13A 0.7811(5) 1.1799(3) 0.7839(3) 0.0673(9) Uani d . 1 . . C
  H13A 0.7170 1.2478 0.8170 0.101 Uiso calc R 1 . . H
  H13B 0.7906 1.1976 0.7155 0.101 Uiso calc R 1 . . H
  H13C 0.9062 1.1520 0.8052 0.101 Uiso calc R 1 . . H
  C14A 0.7079(4) 0.7835(2) 0.7370(2) 0.0541(7) Uani d . 1 . . C
  H14A 0.6209 0.7359 0.7561 0.081 Uiso calc R 1 . . H
  H14B 0.8304 0.7471 0.7585 0.081 Uiso calc R 1 . . H
  H14C 0.7186 0.7947 0.6679 0.081 Uiso calc R 1 . . H
  N1B 0.1408(3) 0.41072(19) 0.69071(14) 0.0430(5) Uani d . 1 . . N
  N2B 0.2854(4) 0.4620(3) 0.65991(17) 0.0589(7) Uani d . 1 . . N
  N3B 0.3260(4) 0.5058(3) 0.73397(17) 0.0600(7) Uani d . 1 . . N
  N4B 0.2136(3) 0.48407(19) 0.81363(15) 0.0433(5) Uani d . 1 . . N
  C5B 0.1011(4) 0.4259(2) 0.78468(18) 0.0435(5) Uani d . 1 . . C
  H5B 0.0080 0.3993 0.8238 0.052 Uiso calc R 1 . . H
  C6B 0.0546(4) 0.3551(2) 0.62558(16) 0.0407(5) Uani d . 1 . . C
  C7B -0.1213(4) 0.4123(2) 0.59582(18) 0.0420(5) Uani d . 1 . . C
  C8B -0.2034(4) 0.3551(3) 0.53520(19) 0.0514(6) Uani d . 1 . . C
  H8B -0.3225 0.3908 0.5151 0.062 Uiso calc R 1 . . H
  C9B -0.1154(5) 0.2475(3) 0.5037(2) 0.0568(7) Uani d . 1 . . C
  C10B 0.0603(5) 0.1951(3) 0.5343(2) 0.0590(7) Uani d . 1 . . C
  H10B 0.1214 0.1227 0.5129 0.071 Uiso calc R 1 . . H
  C11B 0.1493(4) 0.2464(2) 0.59593(19) 0.0494(6) Uani d . 1 . . C
  C12B -0.2200(4) 0.5304(3) 0.6274(2) 0.0585(7) Uani d . 1 . . C
  H12D -0.3391 0.5552 0.5992 0.088 Uiso calc R 1 . . H
  H12E -0.1415 0.5826 0.6067 0.088 Uiso calc R 1 . . H
  H12F -0.2424 0.5289 0.6967 0.088 Uiso calc R 1 . . H
  C13B -0.2104(6) 0.1890(4) 0.4365(3) 0.0916(13) Uani d . 1 . . C
  H13D -0.1299 0.1151 0.4220 0.137 Uiso calc R 1 . . H
  H13E -0.2312 0.2352 0.3777 0.137 Uiso calc R 1 . . H
  H13F -0.3300 0.1798 0.4675 0.137 Uiso calc R 1 . . H
  C14B 0.3402(5) 0.1848(4) 0.6294(3) 0.0828(11) Uani d . 1 . . C
  H14D 0.3807 0.2325 0.6713 0.124 Uiso calc R 1 . . H
  H14E 0.4315 0.1685 0.5743 0.124 Uiso calc R 1 . . H
  H14F 0.3299 0.1143 0.6638 0.124 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu 0.04527(19) 0.03766(17) 0.03802(17) -0.02066(13) -0.00794(12)
  -0.00013(12)
  Cl2 0.0340(3) 0.0346(3) 0.0511(3) -0.0126(2) -0.0059(2) 0.0029(2)
  Cl1 0.0385(3) 0.0497(3) 0.0390(3) -0.0143(2) -0.0053(2) -0.0071(2)
  N1A 0.0323(9) 0.0344(10) 0.0473(11) -0.0133(8) -0.0097(8) 0.0032(8)
  N2A 0.0460(12) 0.0525(13) 0.0682(15) -0.0232(10) -0.0273(11) 0.0182(11)
  N3A 0.0516(13) 0.0575(14) 0.0706(15) -0.0297(11) -0.0325(12) 0.0188(12)
  N4A 0.0382(10) 0.0376(10) 0.0468(11) -0.0143(8) -0.0130(8) 0.0039(8)
  C5A 0.0330(11) 0.0350(11) 0.0491(13) -0.0127(9) -0.0112(10) 0.0034(9)
  C6A 0.0332(11) 0.0335(11) 0.0441(12) -0.0132(9) -0.0061(9) 0.0036(9)
  C7A 0.0338(11) 0.0390(12) 0.0415(12) -0.0066(9) -0.0027(9) -0.0003(9)
  C8A 0.0490(14) 0.0316(11) 0.0489(13) -0.0106(10) -0.0033(11) -0.0026(10)
  C9A 0.0460(14) 0.0411(13) 0.0493(14) -0.0199(11) -0.0051(11) 0.0029(10)
  C10A 0.0384(13) 0.0467(13) 0.0500(14) -0.0168(11) 0.0029(10) -0.0006(11)
  C11A 0.0383(12) 0.0356(11) 0.0461(13) -0.0092(9) -0.0022(10) -0.0036(10)
  C12A 0.0428(14) 0.0531(15) 0.0621(17) -0.0093(12) 0.0059(12) -0.0052(13)
  C13A 0.074(2) 0.0554(18) 0.082(2) -0.0383(16) 0.0023(17) 0.0016(16)
  C14A 0.0512(16) 0.0441(14) 0.0665(18) -0.0107(12) 0.0044(13) -0.0160(13)
  N1B 0.0400(11) 0.0582(13) 0.0372(10) -0.0234(10) -0.0021(8) -0.0053(9)
  N2B 0.0543(14) 0.0921(19) 0.0427(12) -0.0441(14) 0.0017(10) -0.0019(12)
  N3B 0.0593(15) 0.0918(19) 0.0436(12) -0.0485(14) -0.0006(11) -0.0011(12)
  N4B 0.0461(12) 0.0542(12) 0.0370(10) -0.0263(10) -0.0029(9) -0.0028(9)
  C5B 0.0419(13) 0.0560(15) 0.0400(12) -0.0262(11) 0.0002(10) -0.0056(10)
  C6B 0.0431(13) 0.0518(14) 0.0315(11) -0.0192(11) -0.0042(9) -0.0020(10)
  C7B 0.0417(13) 0.0465(13) 0.0399(12) -0.0154(11) -0.0018(10) -0.0011(10)
  C8B 0.0502(15) 0.0656(18) 0.0431(14) -0.0215(13) -0.0093(11) -0.0006(12)
  C9B 0.0692(19) 0.0698(19) 0.0412(14) -0.0337(16) -0.0038(13) -0.0109(13)
  C10B 0.074(2) 0.0507(16) 0.0525(16) -0.0139(14) 0.0014(14) -0.0155(13)
  C11B 0.0520(15) 0.0511(15) 0.0430(13) -0.0086(12) -0.0027(11) -0.0034(11)
  C12B 0.0530(17) 0.0523(16) 0.0685(19) -0.0102(13) -0.0001(14) -0.0073(14)
  C13B 0.100(3) 0.121(4) 0.073(2) -0.054(3) -0.008(2) -0.042(2)
  C14B 0.067(2) 0.080(2) 0.090(3) 0.0080(19) -0.020(2) -0.004(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu N4A . 2.016(2) yes
  Cu N4B . 2.038(2) yes
  Cu Cl1 . 2.2767(8) yes
  Cu Cl2 . 2.2669(8) yes
  Cu Cl1 2_667 2.9769(11) yes
  Cu Cl2 2_567 2.8995(11) yes
  N1A C5A . 1.330(3) ?
  N1A N2A . 1.358(3) ?
  N1A C6A . 1.438(3) ?
  N2A N3A . 1.287(3) ?
  N3A N4A . 1.354(3) ?
  N4A C5A . 1.303(3) ?
  C5A H5A . 0.9300 ?
  C6A C7A . 1.392(3) ?
  C6A C11A . 1.398(3) ?
  C7A C8A . 1.390(3) ?
  C7A C12A . 1.506(3) ?
  C8A C9A . 1.391(4) ?
  C8A H8A . 0.9300 ?
  C9A C10A . 1.383(4) ?
  C9A C13A . 1.509(4) ?
  C10A C11A . 1.383(3) ?
  C10A H10A . 0.9300 ?
  C11A C14A . 1.503(3) ?
  C12A H12A . 0.9600 ?
  C12A H12B . 0.9600 ?
  C12A H12C . 0.9600 ?
  C13A H13A . 0.9600 ?
  C13A H13B . 0.9600 ?
  C13A H13C . 0.9600 ?
  C14A H14A . 0.9600 ?
  C14A H14B . 0.9600 ?
  C14A H14C . 0.9600 ?
  N1B C5B . 1.325(3) ?
  N1B N2B . 1.365(3) ?
  N1B C6B . 1.438(3) ?
  N2B N3B . 1.281(3) ?
  N3B N4B . 1.359(3) ?
  N4B C5B . 1.309(3) ?
  C5B H5B . 0.9300 ?
  C6B C7B . 1.386(4) ?
  C6B C11B . 1.390(4) ?
  C7B C8B . 1.388(4) ?
  C7B C12B . 1.501(4) ?
  C8B C9B . 1.376(4) ?
  C8B H8B . 0.9300 ?
  C9B C10B . 1.376(5) ?
  C9B C13B . 1.520(4) ?
  C10B C11B . 1.385(4) ?
  C10B H10B . 0.9300 ?
  C11B C14B . 1.509(4) ?
  C12B H12D . 0.9600 ?
  C12B H12E . 0.9600 ?
  C12B H12F . 0.9600 ?
  C13B H13D . 0.9600 ?
  C13B H13E . 0.9600 ?
  C13B H13F . 0.9600 ?
  C14B H14D . 0.9600 ?
  C14B H14E . 0.9600 ?
  C14B H14F . 0.9600 ?