#------------------------------------------------------------------------------
#$Date: 2015-05-08 18:17:31 +0300 (Fri, 08 May 2015) $
#$Revision: 135729 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220132.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_7220132
loop_
_publ_author_name
'Li, Qiao-Yun'
'Tian, He'
'Li, Xiu Yun'
'Zou, Jian Hua'
'Mei, Guo Dong'
'Qiu, Li Jun'
'Wei, Bo'
'Yang, Gao-Wen'
_publ_section_title
;
 Substituted group directed assembly of zinc coordination compounds based
 on bifunctional ligands, from mono, di to tristetrazole-carboxylate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03848K
_journal_year                    2015
_chemical_formula_moiety         ' C6 H8 N9 O6 Zn, 3(H2 O)'
_chemical_formula_sum            'C6 H14 N9 O9 Zn'
_chemical_formula_weight         421.65
_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
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.50(3)
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                118.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1851(18)
_cell_length_b                   9.2931(19)
_cell_length_c                   11.060(2)
_cell_measurement_temperature    291(2)
_cell_volume                     759.7(4)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       ω
_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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7958
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.7290
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0758
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                1920
_reflns_number_total             3464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra03848k7.cif
_cod_data_source_block           a
_cod_original_cell_volume        759.7(3)
_cod_database_code               7220132
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
Zn1 Zn -0.11110(10) 0.02529(11) 0.28677(8) 0.0238(3) Uani 1 1 d .
O1 O -0.0331(7) 0.4201(7) 0.3156(5) 0.0421(14) Uani 1 1 d .
O2 O 0.0207(4) 0.2107(4) 0.2110(3) 0.0372(13) Uani 1 1 d .
O3 O -0.2388(4) -0.1712(4) 0.3652(3) 0.0311(12) Uani 1 1 d R
H3C H -0.2155 -0.1546 0.4462 0.047 Uiso 1 1 d R
H3D H -0.2560 -0.2726 0.3200 0.047 Uiso 1 1 d R
O4 O -0.0594(4) 0.2229(4) 0.4659(3) 0.0322(12) Uani 1 1 d R
H4A H -0.0695 0.3125 0.4825 0.048 Uiso 1 1 d R
H4B H -0.0707 0.1927 0.5314 0.048 Uiso 1 1 d R
N1 N 0.3626(7) 0.0235(7) -0.2036(5) 0.0256(14) Uani 1 1 d .
N2 N 0.4262(7) -0.0702(8) -0.2670(6) 0.0301(14) Uani 1 1 d .
N3 N 0.5803(7) -0.0006(8) -0.1922(6) 0.0271(14) Uani 1 1 d .
N4 N 0.6273(8) 0.1375(8) -0.0794(6) 0.0339(15) Uani 1 1 d .
N5 N 0.4778(7) 0.2704(8) 0.0096(6) 0.0326(15) Uani 1 1 d .
N6 N 0.3288(8) 0.4011(8) 0.1030(6) 0.0319(15) Uani 1 1 d .
N7 N 0.1718(8) 0.3705(7) 0.0573(6) 0.0289(14) Uani 1 1 d .
N8 N 0.0854(8) 0.2442(8) -0.0603(6) 0.0319(15) Uani 1 1 d .
N9 N 0.1881(8) 0.1847(8) -0.0987(6) 0.0311(14) Uani 1 1 d .
C1 C 0.4885(9) 0.1468(9) -0.0902(7) 0.0276(16) Uani 1 1 d .
C2 C 0.3363(9) 0.2839(9) 0.0027(7) 0.0258(16) Uani 1 1 d .
C3 C 0.0905(10) 0.4455(10) 0.1393(7) 0.0366(19) Uani 1 1 d .
H3A H -0.0029 0.4374 0.0829 0.044 Uiso 1 1 calc R
H3B H 0.1743 0.5705 0.1925 0.044 Uiso 1 1 calc R
C4 C 0.0187(9) 0.3497(10) 0.2313(6) 0.0269(16) Uani 1 1 d .
C6 C 0.7944(4) 0.0230(4) -0.3190(4) 0.0267(16) Uani 1 1 d .
O9 O 0.7335(4) 0.4984(4) 0.2402(4) 0.079(2) Uani 1 1 d R
H9A H 0.6936 0.4523 0.1566 0.119 Uiso 1 1 d R
H9B H 0.7878 0.4530 0.2610 0.119 Uiso 1 1 d R
O7 O -0.5415(4) -0.2340(4) 0.4059(4) 0.0690(19) Uani 1 1 d R
H7A H -0.5982 -0.1832 0.4165 0.103 Uiso 1 1 d R
H7B H -0.5620 -0.2873 0.3231 0.103 Uiso 1 1 d R
O8 O 0.3459(4) 0.4971(4) 0.4968(4) 0.097(3) Uani 1 1 d R
H8A H 0.2811 0.4143 0.4220 0.146 Uiso 1 1 d R
H8B H 0.3057 0.5640 0.5181 0.146 Uiso 1 1 d R
C5 C 0.6936(10) -0.0634(10) -0.2339(8) 0.0352(18) Uani 1 1 d .
H5A H 0.6244 -0.1914 -0.2831 0.042 Uiso 1 1 calc R
H5B H 0.7741 -0.0389 -0.1560 0.042 Uiso 1 1 calc R
O5 O 0.8873(6) -0.0358(7) -0.3619(5) 0.0357(13) Uani 1 1 d .
O6 O 0.7760(7) 0.1349(7) -0.3457(5) 0.0418(14) 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'
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O4 91.61(12) . .
O2 Zn1 O5 91.58(17) . 2_655
O4 Zn1 O5 89.39(16) . 2_655
O2 Zn1 O3 177.15(16) . .
O4 Zn1 O3 89.55(11) . .
O5 Zn1 O3 85.83(17) 2_655 .
O2 Zn1 N9 90.07(18) . 2
O4 Zn1 N9 174.86(18) . 2
O5 Zn1 N9 95.4(2) 2_655 2
O3 Zn1 N9 88.99(18) . 2
O2 Zn1 N1 94.73(17) . 2
O4 Zn1 N1 94.83(16) . 2
O5 Zn1 N1 172.3(2) 2_655 2
O3 Zn1 N1 87.76(17) . 2
N9 Zn1 N1 80.2(2) 2 2
C4 O2 Zn1 124.9(4) . .
Zn1 O3 H3C 125.3 . .
Zn1 O3 H3D 113.9 . .
H3C O3 H3D 107.7 . .
Zn1 O4 H4A 130.8 . .
Zn1 O4 H4B 116.1 . .
H4A O4 H4B 107.7 . .
N2 N1 C1 104.9(5) . .
N2 N1 Zn1 122.9(4) . 2
C1 N1 Zn1 132.2(4) . 2
N3 N2 N1 106.4(5) . .
N2 N3 N4 114.2(6) . .
N2 N3 C5 121.7(6) . .
N4 N3 C5 124.0(6) . .
C1 N4 N3 101.2(6) . .
C2 N5 C1 122.9(6) . .
C2 N6 N7 102.1(6) . .
N8 N7 N6 114.3(5) . .
N8 N7 C3 121.5(6) . .
N6 N7 C3 123.2(6) . .
N7 N8 N9 106.2(6) . .
N8 N9 C2 105.9(5) . .
N8 N9 Zn1 122.5(5) . 2
C2 N9 Zn1 131.7(5) . 2
N4 C1 N1 113.4(6) . .
N4 C1 N5 121.1(6) . .
N1 C1 N5 125.5(6) . .
N6 C2 N5 121.1(6) . .
N6 C2 N9 111.6(6) . .
N5 C2 N9 127.3(6) . .
N7 C3 C4 112.5(6) . .
N7 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N7 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
O1 C4 O2 128.5(6) . .
O1 C4 C3 116.0(6) . .
O2 C4 C3 115.6(6) . .
O6 C6 O5 125.8(4) . .
O6 C6 C5 119.9(4) . .
O5 C6 C5 114.2(4) . .
H9A O9 H9B 108.0 . .
H7A O7 H7B 107.7 . .
H8A O8 H8B 107.6 . .
N3 C5 C6 113.0(5) . .
N3 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
N3 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C6 O5 Zn1 138.1(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.052(3) .
Zn1 O4 2.080(3) .
Zn1 O5 2.089(5) 2_655
Zn1 O3 2.138(3) .
Zn1 N9 2.145(6) 2
Zn1 N1 2.177(5) 2
O1 C4 1.241(8) .
O2 C4 1.252(7) .
O3 H3C 0.8494 .
O3 H3D 0.8508 .
O4 H4A 0.8494 .
O4 H4B 0.8502 .
N1 N2 1.336(7) .
N1 C1 1.351(8) .
N1 Zn1 2.177(5) 2
N2 N3 1.301(8) .
N3 N4 1.341(8) .
N3 C5 1.464(8) .
N4 C1 1.315(9) .
N5 C2 1.361(9) .
N5 C1 1.383(9) .
N6 C2 1.334(8) .
N6 N7 1.342(8) .
N7 N8 1.304(8) .
N7 C3 1.452(8) .
N8 N9 1.344(8) .
N9 C2 1.363(9) .
N9 Zn1 2.145(6) 2
C3 C4 1.541(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C6 O6 1.241(6) .
C6 O5 1.271(5) .
C6 C5 1.517(8) .
O9 H9A 0.8493 .
O9 H9B 0.8471 .
O7 H7A 0.8487 .
O7 H7B 0.8518 .
O8 H8A 0.8488 .
O8 H8B 0.8517 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
O5 Zn1 2.089(5) 2_655
