#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202195.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_7202195
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_sum            'C27 H42 Cl Cu2 N21 O12'
_chemical_formula_weight         1015.35
_chemical_name_common
;
Tris(5-(4-(1,2,4-triazol-4-yl)phenyl)tetrazolato)
dicopper(ii) Chloride, Dodecahydrate
;
_chemical_name_systematic
;
Tris[5-(4-(1,2,4-triazol-4-yl)phenyl)tetrazolato] dicopper(II)
Chloride, 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                   25.822(2)
_cell_length_b                   7.7119(7)
_cell_length_c                   25.1892(19)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      3.40
_cell_volume                     5016.1(7)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15901
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         6.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0849P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                1851
_reflns_number_total             2581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806671j.txt
_cod_data_source_block           (8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5016.2(7)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7202195
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 0.2500 0.2500 0.5000 0.00954(18) Uani 1 2 d S . .
N1 N 0.21661(7) 0.1149(3) 0.43981(7) 0.0149(4) Uani 1 1 d . . .
N2 N 0.21024(8) -0.0584(3) 0.43969(8) 0.0171(4) Uani 1 1 d . . .
N3 N 0.31190(7) 0.0879(3) 0.50002(7) 0.0121(4) Uani 1 1 d . . .
C1N C 0.20484(9) 0.1787(3) 0.39265(8) 0.0196(5) Uani 0.50 1 d P . .
N1C N 0.20484(9) 0.1787(3) 0.39265(8) 0.0196(5) Uani 0.50 1 d P . .
H1N H 0.2061 0.2954 0.3827 0.024 Uiso 0.50 1 d P . .
C2N C 0.19113(9) 0.0441(3) 0.36215(9) 0.0197(5) Uani 0.50 1 d P . .
N2C N 0.19113(9) 0.0441(3) 0.36215(9) 0.0197(5) Uani 0.50 1 d P . .
C3N C 0.19461(9) -0.1021(3) 0.39170(9) 0.0210(5) Uani 0.50 1 d P . .
N3C N 0.19461(9) -0.1021(3) 0.39170(9) 0.0210(5) Uani 0.50 1 d P . .
H3N H 0.1869 -0.2138 0.3804 0.025 Uiso 0.50 1 d P . .
C4 C 0.18401(10) 0.0503(4) 0.30484(10) 0.0207(6) Uani 1 1 d . . .
C5 C 0.16616(18) -0.0892(5) 0.27782(12) 0.0569(12) Uani 1 1 d . . .
H5 H 0.1536 -0.1874 0.2966 0.068 Uiso 1 1 calc R . .
C6 C 0.19884(18) 0.1952(5) 0.27743(12) 0.0552(11) Uani 1 1 d . . .
H6 H 0.2092 0.2962 0.2962 0.066 Uiso 1 1 calc R . .
C7N C 0.36020(9) 0.1423(3) 0.50001(10) 0.0205(5) Uani 0.50 1 d P . .
N7C N 0.36020(9) 0.1423(3) 0.50001(10) 0.0205(5) Uani 0.50 1 d P . .
H7N H 0.3710 0.2572 0.5001 0.025 Uiso 0.50 1 d P . .
C8N C 0.39084(13) 0.0000 0.5000 0.0147(7) Uani 0.50 2 d SP . .
N8C C 0.39084(13) 0.0000 0.5000 0.0147(7) Uani 0.50 2 d SP . .
C9 C 0.44708(15) 0.0000 0.5000 0.0260(9) Uani 1 2 d S . .
C10A C 0.47318(16) 0.1124(7) 0.5329(2) 0.0323(12) Uani 0.60 1 d P . .
H10A H 0.4547 0.1904 0.5556 0.039 Uiso 0.60 1 d P . .
C10B C 0.4729(3) 0.1071(10) 0.4655(3) 0.0319(17) Uani 0.40 1 d P . .
H10B H 0.4547 0.1805 0.4417 0.038 Uiso 0.40 1 d P . .
Cl1 Cl 0.1281(2) 0.5224(6) 0.3661(2) 0.0754(14) Uani 0.25 1 d P . .
O1 O 0.17462(18) 0.5327(4) 0.36519(17) 0.0593(11) Uani 0.75 1 d P . .
O2 O 0.41049(18) 0.5004(8) 0.51176(18) 0.0426(13) Uiso 0.50 1 d P . .
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'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N3 180.000(1) 13_556 . ?
N3 Cu1 N1 88.94(8) 13_556 . ?
N3 Cu1 N1 91.06(8) . . ?
N3 Cu1 N1 91.06(8) 13_556 13_556 ?
N3 Cu1 N1 88.94(8) . 13_556 ?
N1 Cu1 N1 180.0 . 13_556 ?
N3 Cu1 N2 92.48(8) 13_556 4_556 ?
N3 Cu1 N2 87.52(8) . 4_556 ?
N1 Cu1 N2 88.54(7) . 4_556 ?
N1 Cu1 N2 91.46(7) 13_556 4_556 ?
N3 Cu1 N2 87.52(8) 13_556 16 ?
N3 Cu1 N2 92.48(8) . 16 ?
N1 Cu1 N2 91.46(7) . 16 ?
N1 Cu1 N2 88.54(7) 13_556 16 ?
N2 Cu1 N2 180.0 4_556 16 ?
C1N N1 N2 109.83(19) . . ?
C1N N1 Cu1 125.29(17) . . ?
N2 N1 Cu1 124.24(14) . . ?
C3N N2 N1 107.08(19) . . ?
N1 N2 Cu1 124.61(14) . 4_556 ?
C7N N3 N3 108.58(14) . 4_556 ?
C7N N3 Cu1 123.39(17) . . ?
N1 C1N C2N 106.8(2) . . ?
N1 C1N H1N 126.2 . . ?
C2N C1N H1N 127.0 . . ?
C1N C2N C3N 108.2(2) . . ?
C1N C2N C4 125.2(2) . . ?
C3N C2N C4 125.5(2) . . ?
N2 C3N C2N 108.1(2) . . ?
N2 C3N H3N 125.7 . . ?
C2N C3N H3N 126.2 . . ?
C5 C4 C6 119.4(3) . . ?
C5 C4 C2N 121.0(3) . . ?
C6 C4 C2N 119.5(3) . . ?
C4 C5 C5 120.17(17) . 10_556 ?
C4 C5 H5 119.9 . . ?
C5 C5 H5 119.9 10_556 . ?
C4 C6 C6 120.32(17) . 10_556 ?
C4 C6 H6 119.8 . . ?
C6 C6 H6 119.8 10_556 . ?
N3 C7N C8N 107.2(2) . . ?
N3 C7N H7N 126.0 . . ?
C8N C7N H7N 126.8 . . ?
N7C C8N C7N 108.4(3) 4_556 . ?
C7N C8N C7N 108.4(3) 4_556 . ?
N7C C8N C9 125.80(15) 4_556 . ?
C7N C8N C9 125.80(15) 4_556 . ?
C7N C8N C9 125.80(15) . . ?
C10B C9 C10B 121.9(6) . 4_556 ?
C10A C9 C10A 121.3(5) . 4_556 ?
C10B C9 C8N 119.0(3) . . ?
C10B C9 C8N 119.0(3) 4_556 . ?
C10A C9 C8N 119.3(2) . . ?
C10A C9 C8N 119.3(2) 4_556 . ?
C9 C10A C10A 119.3(2) . 12_655 ?
C9 C10A H10A 120.8 . . ?
C10A C10A H10A 119.8 12_655 . ?
C9 C10B C10B 119.0(3) . 12_655 ?
C9 C10B H10B 121.4 . . ?
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 N3 2.0291(19) 13_556 ?
Cu1 N3 2.0291(19) . ?
Cu1 N1 2.0315(19) . ?
Cu1 N1 2.0315(19) 13_556 ?
Cu1 N2 2.355(2) 4_556 ?
Cu1 N2 2.355(2) 16 ?
N1 C1N 1.321(3) . ?
N1 N2 1.346(3) . ?
N2 C3N 1.318(3) . ?
N2 Cu1 2.355(2) 4_556 ?
N3 C7N 1.316(3) . ?
N3 N3 1.356(4) 4_556 ?
C1N C2N 1.339(3) . ?
C1N H1N 0.9345 . ?
C2N C3N 1.354(3) . ?
C2N C4 1.456(3) . ?
C3N H3N 0.9287 . ?
C4 C5 1.354(4) . ?
C4 C6 1.368(4) . ?
C5 C5 1.402(6) 10_556 ?
C5 H5 0.9500 . ?
C6 C6 1.382(6) 10_556 ?
C6 H6 0.9500 . ?
C7N C8N 1.353(3) . ?
C7N H7N 0.9287 . ?
C8N N7C 1.353(3) 4_556 ?
C8N C7N 1.353(3) 4_556 ?
C8N C9 1.452(5) . ?
C9 C10B 1.371(8) . ?
C9 C10B 1.371(8) 4_556 ?
C9 C10A 1.375(5) . ?
C9 C10A 1.375(5) 4_556 ?
C10A C10A 1.385(8) 12_655 ?
C10A C10B 1.694(9) 4_556 ?
C10A C10B 1.697(11) . ?
C10A H10A 0.9575 . ?
C10B C10B 1.402(14) 12_655 ?
C10B C10A 1.694(9) 4_556 ?
C10B H10B 0.9479 . ?
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
N3 Cu1 N1 C1N 60.65(19) 13_556 . . . ?
N3 Cu1 N1 C1N -119.35(19) . . . . ?
N2 Cu1 N1 C1N 153.16(19) 4_556 . . . ?
N2 Cu1 N1 C1N -26.84(19) 16 . . . ?
N3 Cu1 N1 N2 -129.47(18) 13_556 . . . ?
N3 Cu1 N1 N2 50.53(18) . . . . ?
N2 Cu1 N1 N2 -36.96(16) 4_556 . . . ?
N2 Cu1 N1 N2 143.04(16) 16 . . . ?
C1N N1 N2 C3N 0.4(3) . . . . ?
Cu1 N1 N2 C3N -170.87(15) . . . . ?
C1N N1 N2 Cu1 158.68(15) . . . 4_556 ?
Cu1 N1 N2 Cu1 -12.6(2) . . . 4_556 ?
N1 Cu1 N3 C7N 131.70(19) . . . . ?
N1 Cu1 N3 C7N -48.30(19) 13_556 . . . ?
N2 Cu1 N3 C7N -139.81(19) 4_556 . . . ?
N2 Cu1 N3 C7N 40.19(19) 16 . . . ?
N1 Cu1 N3 N3 -48.2(2) . . . 4_556 ?
N1 Cu1 N3 N3 131.8(2) 13_556 . . 4_556 ?
N2 Cu1 N3 N3 40.3(2) 4_556 . . 4_556 ?
N2 Cu1 N3 N3 -139.7(2) 16 . . 4_556 ?
N2 N1 C1N C2N -0.4(3) . . . . ?
Cu1 N1 C1N C2N 170.75(15) . . . . ?
N1 C1N C2N C3N 0.2(3) . . . . ?
N1 C1N C2N C4 -168.5(2) . . . . ?
N1 N2 C3N C2N -0.2(3) . . . . ?
Cu1 N2 C3N C2N -158.60(16) 4_556 . . . ?
C1N C2N C3N N2 0.0(3) . . . . ?
C4 C2N C3N N2 168.7(2) . . . . ?
C1N C2N C4 C5 -174.8(3) . . . . ?
C3N C2N C4 C5 18.4(4) . . . . ?
C1N C2N C4 C6 9.6(4) . . . . ?
C3N C2N C4 C6 -157.2(3) . . . . ?
C6 C4 C5 C5 4.2(4) . . . 10_556 ?
C2N C4 C5 C5 -171.34(17) . . . 10_556 ?
C5 C4 C6 C6 -4.2(4) . . . 10_556 ?
C2N C4 C6 C6 171.41(16) . . . 10_556 ?
N3 N3 C7N C8N 0.0(3) 4_556 . . . ?
Cu1 N3 C7N C8N -179.97(12) . . . . ?
N3 C7N C8N N7C 0.02(11) . . . 4_556 ?
N3 C7N C8N C7N 0.02(11) . . . 4_556 ?
N3 C7N C8N C9 -179.98(11) . . . . ?
C7N C8N C9 C10B -46.5(4) . . . . ?
N7C C8N C9 C10B -46.5(4) 4_556 . . 4_556 ?
C7N C8N C9 C10B -46.5(4) 4_556 . . 4_556 ?
C7N C8N C9 C10B 133.5(4) . . . 4_556 ?
N7C C8N C9 C10A -136.3(3) 4_556 . . . ?
C7N C8N C9 C10A -136.3(3) 4_556 . . . ?
C7N C8N C9 C10A -136.3(3) . . . 4_556 ?
