#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202191.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_7202191
loop_
_publ_author_name
'Bondar, Oksana A.'
'Lukashuk, Liliana V.'
'Lysenko, Andrey B.'
'Krautscheid, Harald'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 New microporous copper(II) coordination polymers based upon
 bifunctional 1,2,4-triazole/tetrazolate bridges
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1216
_journal_paper_doi               10.1039/b806671j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '(C20 H16 Br Cu N12), Br, 12(H2 O)'
_chemical_formula_sum            'C20 H40 Br2 Cu N12 O12'
_chemical_formula_weight         864.00
_chemical_name_common
;
Copper(ii) Bromide 1:2 Complex with 1,4-bi(1,2,4-triazol-4-
yl)benzene, Dodecahydrate
;
_chemical_name_systematic
;
Copper(II) Bromide 1:2 Complex with
1,4-bi(1,2,4-triazol-4-yl)benzene, Dodecahydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   28.449(3)
_cell_length_b                   15.7732(17)
_cell_length_c                   7.2593(7)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      3.82
_cell_volume                     3257.5(6)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       'φ oscillation 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.7203
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0740
_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)+(0.1292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                1197
_reflns_number_total             1874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806671j.txt
_cod_data_source_block           (4)
_cod_original_cell_volume        3257.4(6)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7202191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.0296(5) Uani 1 4 d S . .
Br1 Br 0.0000 0.36333(6) 0.2500 0.0397(5) Uani 1 4 d S . .
N1 N 0.05000(13) 0.4435(3) 0.6574(7) 0.0342(11) Uani 1 1 d . . .
N2 N 0.10990(19) 0.3709(4) 0.7500 0.0363(16) Uani 1 2 d S . .
N3 N 0.3509(2) 0.1440(6) 0.7500 0.0530(19) Uani 1 2 d SDU . .
N4 N 0.3258(3) 0.0730(6) 0.7932(15) 0.052(3) Uani 0.50 1 d PDU . .
N5 N 0.2768(2) 0.1792(5) 0.7500 0.0451(17) Uani 1 2 d SDU . .
C1 C 0.08609(15) 0.3992(4) 0.5992(10) 0.0389(14) Uani 1 1 d . . .
H1 H 0.0941 0.3885 0.4711 0.047 Uiso 1 1 d . . .
C2 C 0.3215(3) 0.2066(7) 0.7247(11) 0.045(2) Uani 0.50 1 d PDU . .
H2 H 0.3310 0.2652 0.7089 0.054 Uiso 0.50 1 d P . .
C3 C 0.2819(4) 0.0941(8) 0.7936(15) 0.054(3) Uani 0.50 1 d PDU . .
H3 H 0.2571 0.0544 0.7990 0.065 Uiso 0.50 1 d P . .
C4 C 0.1529(2) 0.3222(5) 0.7500 0.0404(19) Uani 1 2 d SDU . .
C5 C 0.1508(3) 0.2360(8) 0.6966(11) 0.050(3) Uani 0.50 1 d PDU . .
H5 H 0.1211 0.2095 0.6635 0.060 Uiso 0.50 1 d P . .
C6 C 0.1923(3) 0.1891(7) 0.6958(12) 0.051(3) Uani 0.50 1 d PDU . .
H6 H 0.1910 0.1292 0.6630 0.062 Uiso 0.50 1 d P . .
C7 C 0.2343(2) 0.2294(6) 0.7500 0.045(2) Uani 1 2 d SDU . .
C8 C 0.2350(3) 0.3119(7) 0.7974(13) 0.041(3) Uani 0.50 1 d PDU . .
H8 H 0.2636 0.3379 0.8319 0.050 Uiso 0.50 1 d P . .
C9 C 0.1938(3) 0.3596(6) 0.7981(12) 0.039(3) Uani 0.50 1 d PDU . .
H9 H 0.1949 0.4175 0.8327 0.047 Uiso 0.50 1 d P . .
Br2A Br 0.1759(3) 0.0408(6) 1.0564(17) 0.084(2) Uiso 0.125 1 d P . .
Br2B Br 0.1671(4) 0.0505(7) 1.1646(19) 0.104(3) Uiso 0.125 1 d P . .
O1 O 0.1970(9) 0.0000 1.0000 0.106(7) Uiso 0.50 2 d SP . .
O2 O 0.0312(11) 0.231(2) 0.610(6) 0.111(9) Uiso 0.25 1 d P . .
O3 O 0.1449(12) 0.092(3) 1.2500 0.153(10) Uiso 0.50 2 d SP . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 Cu1 N1 180.00(14) . 9_566 ?
N1 Cu1 N1 91.1(2) . 4_566 ?
N1 Cu1 N1 88.9(2) 9_566 4_566 ?
N1 Cu1 N1 88.9(2) . 12 ?
N1 Cu1 N1 91.1(2) 9_566 12 ?
N1 Cu1 N1 180.0(2) 4_566 12 ?
N1 Cu1 Br1 88.49(13) . 9_566 ?
N1 Cu1 Br1 91.51(13) 9_566 9_566 ?
N1 Cu1 Br1 91.51(13) 4_566 9_566 ?
N1 Cu1 Br1 88.49(13) 12 9_566 ?
N1 Cu1 Br1 91.51(13) . . ?
N1 Cu1 Br1 88.49(13) 9_566 . ?
N1 Cu1 Br1 88.49(13) 4_566 . ?
N1 Cu1 Br1 91.51(13) 12 . ?
Br1 Cu1 Br1 180.0 9_566 . ?
Cu1 Br1 Cu1 80.19(3) . 2_564 ?
C1 N1 N1 108.8(4) . 10_557 ?
C1 N1 Cu1 126.9(4) . . ?
C1 N2 C4 126.5(3) . . ?
C2 N3 N4 108.4(7) . . ?
C3 N4 N3 107.2(9) . . ?
C2 N5 C3 103.9(7) . . ?
C2 N5 C7 127.6(8) . . ?
C3 N5 C7 128.2(7) . . ?
N1 C1 N2 107.8(5) . . ?
N1 C1 H1 125.7 . . ?
N2 C1 H1 126.5 . . ?
N3 C2 N5 110.0(9) . . ?
N3 C2 H2 123.8 . . ?
N5 C2 H2 125.6 . . ?
N4 C3 N5 110.5(10) . . ?
N4 C3 H3 123.5 . . ?
N5 C3 H3 125.0 . . ?
C9 C4 C5 121.8(7) . . ?
C9 C4 N2 119.8(7) . . ?
C5 C4 N2 118.3(6) . . ?
C6 C5 C4 118.4(9) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C7 118.5(10) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 122.5 . . ?
C8 C7 C6 121.4(7) . . ?
C8 C7 N5 121.1(7) . . ?
C6 C7 N5 117.5(8) . . ?
C7 C8 C9 120.6(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 119.2(9) . . ?
C4 C9 H9 121.2 . . ?
C8 C9 H9 119.5 . . ?
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
Cu1 N1 2.031(4) . ?
Cu1 N1 2.031(4) 9_566 ?
Cu1 N1 2.031(4) 4_566 ?
Cu1 N1 2.031(4) 12 ?
Cu1 Br1 2.8179(8) 9_566 ?
Cu1 Br1 2.8179(8) . ?
Br1 Cu1 2.8179(8) 2_564 ?
N1 C1 1.311(6) . ?
N1 N1 1.345(10) 10_557 ?
N2 C1 1.363(7) . ?
N2 C1 1.363(7) 10_557 ?
N2 C4 1.444(8) . ?
N3 C2 1.308(11) 10_557 ?
N3 C2 1.308(11) . ?
N3 N4 1.364(13) 10_557 ?
N3 N4 1.364(13) . ?
N4 C3 1.293(12) . ?
N4 C3 1.439(14) 10_557 ?
N5 C2 1.356(12) . ?
N5 C2 1.356(12) 10_557 ?
N5 C3 1.387(14) 10_557 ?
N5 C3 1.387(14) . ?
N5 C7 1.444(8) . ?
C1 H1 0.9722 . ?
C2 H2 0.9689 . ?
C3 N4 1.439(14) 10_557 ?
C3 H3 0.9431 . ?
C4 C9 1.349(12) 10_557 ?
C4 C9 1.349(12) . ?
C4 C5 1.415(14) . ?
C5 C6 1.394(13) . ?
C5 C6 1.598(14) 10_557 ?
C5 H5 0.9730 . ?
C6 C7 1.410(14) . ?
C6 H6 0.9750 . ?
C7 C8 1.345(14) . ?
C8 C9 1.395(12) . ?
C8 H8 0.9445 . ?
C9 H9 0.9488 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 Br1 Cu1 -135.52(12) . . . 2_564 ?
N1 Cu1 Br1 Cu1 44.48(12) 9_566 . . 2_564 ?
N1 Cu1 Br1 Cu1 -44.48(12) 4_566 . . 2_564 ?
N1 Cu1 Br1 Cu1 135.52(12) 12 . . 2_564 ?
N1 Cu1 N1 C1 -50.6(4) 4_566 . . . ?
N1 Cu1 N1 C1 129.4(4) 12 . . . ?
Br1 Cu1 N1 C1 -142.1(4) 9_566 . . . ?
Br1 Cu1 N1 C1 37.9(4) . . . . ?
C2 N3 N4 C3 -0.2(3) . . . . ?
Cu1 N1 C1 N2 -178.3(4) . . . . ?
C4 N2 C1 N1 -177.6(6) . . . . ?
N4 N3 C2 N5 0.0(2) . . . . ?
C3 N5 C2 N3 0.2(3) . . . . ?
C7 N5 C2 N3 174.5(2) . . . . ?
N3 N4 C3 N5 0.3(3) . . . . ?
C2 N5 C3 N4 -0.3(3) . . . . ?
C7 N5 C3 N4 -174.5(3) . . . . ?
C1 N2 C4 C9 106.4(7) . . . . ?
C1 N2 C4 C5 -72.9(8) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
N2 C4 C5 C6 179.7(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
C5 C6 C7 N5 179.3(3) . . . . ?
C2 N5 C7 C8 -27.2(6) . . . . ?
C3 N5 C7 C8 145.7(8) . . . . ?
C2 N5 C7 C6 151.8(6) . . . . ?
C3 N5 C7 C6 -35.2(7) . . . . ?
C6 C7 C8 C9 1.5(8) . . . . ?
N5 C7 C8 C9 -179.6(4) . . . . ?
C5 C4 C9 C8 -0.8(6) . . . . ?
N2 C4 C9 C8 -180.0(4) . . . . ?
C7 C8 C9 C4 -0.2(8) . . . . ?
