#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/39/7053982.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_7053982
loop_
_publ_author_name
'Chen, Jun'
'Wang, Shuai-Hua'
'Liu, Zhi-Fa'
'Wu, Mei-Feng'
'Xiao, Yu'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 Anion-directed self-assembly of Cu(ii) coordination compounds with
 tetrazole-1-acetic acid: syntheses in ionic liquids and crystal
 structures
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              269
_journal_paper_doi               10.1039/c3nj01198d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C6 H10 Cl Cu N8 O5.50'
_chemical_formula_sum            'C6 H10 Cl Cu N8 O5.5'
_chemical_formula_weight         381.22
_chemical_melting_point          ?
_chemical_name_common            '[Cu(Ì2-Cl)(1-tza)(1-Htza)(H2O)].1/2H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.282(3)
_cell_angle_beta                 99.043(4)
_cell_angle_gamma                98.410(2)
_cell_formula_units_Z            2
_cell_length_a                   6.537(2)
_cell_length_b                   9.314(3)
_cell_length_c                   11.282(4)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.3548
_cell_volume                     630.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6171
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0299
_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)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2433
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01198d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H10 Cl Cu N8 O5.50'
_cod_database_code               7053982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu -0.12412(5) 0.29713(3) 0.39978(3) 0.02292(12) Uani 1 1 d .
Cl1 Cl -0.22442(10) 0.46548(7) 0.56673(6) 0.02455(16) Uani 1 1 d .
O1W O -0.0286(3) 0.1619(2) 0.24800(18) 0.0289(4) Uani 1 1 d D
H1WB H 0.034(4) 0.094(3) 0.261(3) 0.043 Uiso 1 1 d D
H1WA H -0.133(3) 0.110(3) 0.190(2) 0.065(12) Uiso 1 1 d D
O2W O -0.6016(11) -0.0665(11) -0.0504(6) 0.117(3) Uani 0.50 1 d P
O11 O -0.8073(4) 0.1369(3) -0.0314(2) 0.0630(7) Uani 1 1 d .
O12 O -1.0703(3) 0.2570(3) -0.0683(2) 0.0492(6) Uani 1 1 d .
H12C H -1.1273 0.1722 -0.1219 0.074 Uiso 1 1 calc R
O21 O 0.4143(3) -0.0972(2) 0.61690(18) 0.0324(4) Uani 1 1 d .
O22 O 0.7190(3) 0.0081(2) 0.75952(19) 0.0338(5) Uani 1 1 d .
N11 N -0.5723(3) 0.3985(2) 0.15699(19) 0.0222(4) Uani 1 1 d .
N12 N -0.3949(4) 0.4718(3) 0.1369(2) 0.0376(6) Uani 1 1 d .
N13 N -0.2372(4) 0.4472(3) 0.2065(2) 0.0384(6) Uani 1 1 d .
N14 N -0.3096(3) 0.3578(3) 0.27161(19) 0.0254(5) Uani 1 1 d .
N21 N 0.3127(3) 0.1859(2) 0.6417(2) 0.0222(4) Uani 1 1 d .
N22 N 0.1318(4) 0.1428(3) 0.6760(2) 0.0323(5) Uani 1 1 d .
N23 N -0.0189(3) 0.1679(3) 0.6027(2) 0.0317(5) Uani 1 1 d .
N24 N 0.0616(3) 0.2280(2) 0.51999(19) 0.0218(4) Uani 1 1 d .
C11 C -0.5166(4) 0.3308(3) 0.2407(2) 0.0275(6) Uani 1 1 d .
H11A H -0.6089 0.2738 0.2722 0.033 Uiso 1 1 calc R
C12 C -0.7824(4) 0.4025(3) 0.0932(2) 0.0272(6) Uani 1 1 d .
H12A H -0.7704 0.4820 0.0545 0.033 Uiso 1 1 calc R
H12B H -0.8693 0.4289 0.1558 0.033 Uiso 1 1 calc R
C13 C -0.8880(4) 0.2491(4) -0.0084(3) 0.0342(6) Uani 1 1 d .
C21 C 0.2667(4) 0.2376(3) 0.5460(2) 0.0218(5) Uani 1 1 d .
H21A H 0.3632 0.2743 0.5045 0.026 Uiso 1 1 calc R
C22 C 0.5175(4) 0.1782(3) 0.7100(3) 0.0271(6) Uani 1 1 d .
H22A H 0.5332 0.2341 0.8005 0.033 Uiso 1 1 calc R
H22B H 0.6287 0.2299 0.6808 0.033 Uiso 1 1 calc R
C23 C 0.5472(4) 0.0142(3) 0.6925(2) 0.0224(5) Uani 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'
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'
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'
H H 0.0000 0.0000 '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
N24 Cu1 N14 177.18(8) . .
N24 Cu1 O1W 91.24(8) . .
N14 Cu1 O1W 86.05(8) . .
N24 Cu1 Cl1 91.23(7) . .
N14 Cu1 Cl1 91.52(7) . .
O1W Cu1 Cl1 175.71(6) . .
N24 Cu1 O21 90.15(8) . 2_556
N14 Cu1 O21 89.20(8) . 2_556
O1W Cu1 O21 93.10(8) . 2_556
Cl1 Cu1 O21 90.41(5) . 2_556
N24 Cu1 Cl1 87.41(7) . 2_566
N14 Cu1 Cl1 93.32(7) . 2_566
O1W Cu1 Cl1 88.78(6) . 2_566
Cl1 Cu1 Cl1 87.82(3) . 2_566
O21 Cu1 Cl1 176.95(5) 2_556 2_566
Cu1 Cl1 Cu1 92.18(3) . 2_566
Cu1 O1W H1WB 116(2) . .
Cu1 O1W H1WA 110(2) . .
H1WB O1W H1WA 103(2) . .
C13 O12 H12C 109.5 . .
C23 O21 Cu1 143.93(18) . 2_556
C11 N11 N12 108.2(2) . .
C11 N11 C12 130.0(2) . .
N12 N11 C12 121.8(2) . .
N13 N12 N11 107.0(2) . .
N12 N13 N14 109.7(2) . .
C11 N14 N13 106.7(2) . .
C11 N14 Cu1 128.65(18) . .
N13 N14 Cu1 124.53(17) . .
C21 N21 N22 108.5(2) . .
C21 N21 C22 130.1(2) . .
N22 N21 C22 121.4(2) . .
N23 N22 N21 107.1(2) . .
N22 N23 N24 109.5(2) . .
C21 N24 N23 106.7(2) . .
C21 N24 Cu1 132.24(17) . .
N23 N24 Cu1 120.88(16) . .
N14 C11 N11 108.5(2) . .
N14 C11 H11A 125.8 . .
N11 C11 H11A 125.8 . .
N11 C12 C13 111.4(2) . .
N11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
N11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
O11 C13 O12 126.0(3) . .
O11 C13 C12 123.4(3) . .
O12 C13 C12 110.5(3) . .
N24 C21 N21 108.2(2) . .
N24 C21 H21A 125.9 . .
N21 C21 H21A 125.9 . .
N21 C22 C23 113.9(2) . .
N21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
N21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
O21 C23 O22 125.8(2) . .
O21 C23 C22 120.4(2) . .
O22 C23 C22 113.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N24 1.997(2) .
Cu1 N14 2.011(2) .
Cu1 O1W 2.0300(19) .
Cu1 Cl1 2.2961(8) .
Cu1 O21 2.3949(19) 2_556
Cu1 Cl1 2.8204(10) 2_566
Cl1 Cu1 2.8204(10) 2_566
O1W H1WB 0.842(10) .
O1W H1WA 0.834(10) .
O2W O2W 1.659(15) 2_455
O11 C13 1.213(4) .
O12 C13 1.299(3) .
O12 H12C 0.8200 .
O21 C23 1.228(3) .
O21 Cu1 2.3949(19) 2_556
O22 C23 1.271(3) .
N11 C11 1.325(3) .
N11 N12 1.346(3) .
N11 C12 1.458(3) .
N12 N13 1.288(3) .
N13 N14 1.354(3) .
N14 C11 1.309(3) .
N21 C21 1.324(3) .
N21 N22 1.346(3) .
N21 C22 1.459(3) .
N22 N23 1.281(3) .
N23 N24 1.362(3) .
N24 C21 1.310(3) .
C11 H11A 0.9300 .
C12 C13 1.505(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C21 H21A 0.9300 .
C22 C23 1.523(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O22 0.842(10) 1.997(18) 2.742(3) 147(3) 2_656
O1W H1WA O11 0.834(10) 2.36(3) 2.984(3) 132(3) 2_455
O1W H1WA O2W 0.83(2) 2.05(2) 2.835(7) 158(3) 2_455
O12 H12C O22 0.82 1.73 2.539(3) 170.6 1_354
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
N24 Cu1 Cl1 Cu1 87.36(7) . 2_566
N14 Cu1 Cl1 Cu1 -93.27(7) . 2_566
O1W Cu1 Cl1 Cu1 -37.7(8) . 2_566
O21 Cu1 Cl1 Cu1 177.52(5) 2_556 2_566
Cl1 Cu1 Cl1 Cu1 0.0 2_566 2_566
C11 N11 N12 N13 0.4(3) . .
C12 N11 N12 N13 179.8(2) . .
N11 N12 N13 N14 0.3(3) . .
N12 N13 N14 C11 -0.9(3) . .
N12 N13 N14 Cu1 -176.70(19) . .
N24 Cu1 N14 C11 98.6(16) . .
O1W Cu1 N14 C11 115.0(2) . .
Cl1 Cu1 N14 C11 -68.6(2) . .
O21 Cu1 N14 C11 21.8(2) 2_556 .
Cl1 Cu1 N14 C11 -156.5(2) 2_566 .
N24 Cu1 N14 N13 -86.6(16) . .
O1W Cu1 N14 N13 -70.2(2) . .
Cl1 Cu1 N14 N13 106.3(2) . .
O21 Cu1 N14 N13 -163.3(2) 2_556 .
Cl1 Cu1 N14 N13 18.4(2) 2_566 .
C21 N21 N22 N23 0.1(3) . .
C22 N21 N22 N23 177.5(2) . .
N21 N22 N23 N24 -0.2(3) . .
N22 N23 N24 C21 0.2(3) . .
N22 N23 N24 Cu1 -175.23(19) . .
N14 Cu1 N24 C21 76.0(17) . .
O1W Cu1 N24 C21 59.7(2) . .
Cl1 Cu1 N24 C21 -116.8(2) . .
O21 Cu1 N24 C21 152.8(2) 2_556 .
Cl1 Cu1 N24 C21 -29.1(2) 2_566 .
N14 Cu1 N24 N23 -109.9(16) . .
O1W Cu1 N24 N23 -126.2(2) . .
Cl1 Cu1 N24 N23 57.28(19) . .
O21 Cu1 N24 N23 -33.1(2) 2_556 .
Cl1 Cu1 N24 N23 145.04(19) 2_566 .
N13 N14 C11 N11 1.1(3) . .
Cu1 N14 C11 N11 176.72(17) . .
N12 N11 C11 N14 -1.0(3) . .
C12 N11 C11 N14 179.7(2) . .
C11 N11 C12 C13 -73.2(3) . .
N12 N11 C12 C13 107.7(3) . .
N11 C12 C13 O11 1.1(4) . .
N11 C12 C13 O12 -176.9(2) . .
N23 N24 C21 N21 -0.2(3) . .
Cu1 N24 C21 N21 174.56(17) . .
N22 N21 C21 N24 0.1(3) . .
C22 N21 C21 N24 -177.1(2) . .
C21 N21 C22 C23 -115.1(3) . .
N22 N21 C22 C23 68.1(3) . .
Cu1 O21 C23 O22 79.6(4) 2_556 .
Cu1 O21 C23 C22 -102.2(3) 2_556 .
N21 C22 C23 O21 6.6(4) . .
N21 C22 C23 O22 -175.1(2) . .
