#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219075.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_7219075
loop_
_publ_author_name
'Dong, Ruoting'
'Chen, Xinli'
'Li, Qianhong'
'Hu, Mingyuan'
'Huang, Lanfen'
'Li, Chuwen'
'Shen, Moyuan'
'Deng, Hong'
_publ_section_title
;
 ((1H-tetrazol-5-yl) methyl) pyridine-based metal coordination complexes:
 in situ tetrazole synthesis, crystal structures, luminescence properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1305
_journal_paper_doi               10.1039/C4CE01981D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C7 H9 N5 O6 S Zn2'
_chemical_formula_sum            'C7 H9 N5 O6 S Zn2'
_chemical_formula_weight         422.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.396(2)
_cell_length_b                   6.7324(12)
_cell_length_c                   13.672(2)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.22
_cell_volume                     1141.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6611
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.428
_exptl_absorpt_correction_T_max  0.4713
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                1384
_reflns_number_total             1459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01981d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7219071--7219076.cif.'
_cod_database_code               7219075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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 0.22434(9) 0.7500 0.38382(9) 0.0130(3) Uani 1 2 d S
Zn2 Zn 0.0000 0.5000 0.5000 0.0201(4) Uani 1 2 d S
S1 S 0.3493(2) 0.7500 0.16111(18) 0.0147(5) Uani 1 2 d S
O1 O 0.3396(6) 0.7500 0.2685(5) 0.0187(17) Uani 1 2 d S
O2 O 0.4115(6) 0.5742(10) 0.1321(5) 0.0394(18) Uani 1 1 d .
O3 O 0.2452(7) 0.800(2) 0.1172(7) 0.028(5) Uani 0.50 1 d P
O4 O 0.1104(6) 0.7500 0.2718(7) 0.0252(19) Uani 1 2 d SD
H1W H 0.0447(19) 0.7500 0.279(12) 0.038 Uiso 1 2 d SD
H2W H 0.100(13) 0.7500 0.213(2) 0.038 Uiso 1 2 d SD
O5 O 0.0950(6) 0.7500 0.4875(5) 0.0133(14) Uani 1 2 d S
H5A H 0.1339 0.7500 0.5499 0.016 Uiso 1 2 calc SR
N1 N 0.6459(8) 0.2500 0.5154(6) 0.0172(19) Uani 1 2 d S
N2 N 0.2122(5) 0.4131(9) 0.3813(4) 0.0140(12) Uani 1 1 d .
N3 N 0.1186(4) 0.3464(9) 0.4175(4) 0.0130(12) Uani 1 1 d .
C1 C 0.5461(10) 0.2500 0.5475(9) 0.033(3) Uani 1 2 d S
H1 H 0.5340 0.2500 0.6147 0.040 Uiso 1 2 calc SR
C2 C 0.4575(10) 0.2500 0.4844(8) 0.025(3) Uani 1 2 d SU
H2 H 0.3881 0.2500 0.5103 0.030 Uiso 1 2 calc SR
C3 C 0.4709(8) 0.2500 0.3869(8) 0.0135(19) Uani 1 2 d S
C4 C 0.5752(11) 0.210(2) 0.3535(10) 0.017(5) Uani 0.50 1 d P
H4A H 0.5878 0.1850 0.2853 0.021 Uiso 0.50 1 d PR
C5 C 0.6593(11) 0.207(2) 0.4193(11) 0.024(6) Uani 0.50 1 d P
H5B H 0.7303 0.1740 0.3965 0.029 Uiso 0.50 1 d PR
C6 C 0.3788(7) 0.2500 0.3144(7) 0.0116(19) Uani 1 2 d S
H6A H 0.3855 0.1338 0.2730 0.014 Uiso 0.50 1 calc PR
H6B H 0.3855 0.3662 0.2730 0.014 Uiso 0.50 1 calc PR
C7 C 0.2676(8) 0.2500 0.3601(7) 0.0102(18) Uani 1 2 d SU
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'
S S 0.1246 0.1234 '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
O4 Zn1 N1 173.3(4) . 5_666
O4 Zn1 O1 84.9(3) . .
N1 Zn1 O1 88.4(3) 5_666 .
O4 Zn1 O5 88.8(3) . .
N1 Zn1 O5 97.9(3) 5_666 .
O1 Zn1 O5 173.7(3) . .
O4 Zn1 N2 86.80(16) . 7_575
N1 Zn1 N2 93.44(16) 5_666 7_575
O1 Zn1 N2 91.90(15) . 7_575
O5 Zn1 N2 87.74(15) . 7_575
O4 Zn1 N2 86.80(16) . .
N1 Zn1 N2 93.44(15) 5_666 .
O1 Zn1 N2 91.90(15) . .
O5 Zn1 N2 87.74(15) . .
N2 Zn1 N2 172.2(3) 7_575 .
O5 Zn2 O5 180.0 . 5_566
O5 Zn2 N3 87.6(2) . .
O5 Zn2 N3 92.4(2) 5_566 .
O5 Zn2 N3 92.4(2) . 5_566
O5 Zn2 N3 87.6(2) 5_566 5_566
N3 Zn2 N3 180.000(1) . 5_566
O5 Zn2 O2 91.8(3) . 6_556
O5 Zn2 O2 88.2(3) 5_566 6_556
N3 Zn2 O2 91.2(3) . 6_556
N3 Zn2 O2 88.8(3) 5_566 6_556
O5 Zn2 O2 88.2(3) . 2_565
O5 Zn2 O2 91.8(3) 5_566 2_565
N3 Zn2 O2 88.8(3) . 2_565
N3 Zn2 O2 91.2(3) 5_566 2_565
O2 Zn2 O2 180.000(1) 6_556 2_565
O3 S1 O3 26.8(11) 7_575 .
O3 S1 O2 122.7(6) 7_575 7_575
O3 S1 O2 99.5(6) . 7_575
O3 S1 O2 99.5(6) 7_575 .
O3 S1 O2 122.7(6) . .
O2 S1 O2 107.5(6) 7_575 .
O3 S1 O1 109.7(5) 7_575 .
O3 S1 O1 109.7(5) . .
O2 S1 O1 108.2(3) 7_575 .
O2 S1 O1 108.2(3) . .
S1 O1 Zn1 142.4(5) . .
S1 O2 Zn2 132.6(4) . 2_564
O3 O3 S1 76.6(5) 7_575 .
Zn1 O4 H1W 126(10) . .
Zn1 O4 H2W 147(10) . .
H1W O4 H2W 87(10) . .
Zn2 O5 Zn2 109.5(3) . 3_556
Zn2 O5 Zn1 118.9(2) . .
Zn2 O5 Zn1 118.9(2) 3_556 .
Zn2 O5 H5A 102.0 . .
Zn2 O5 H5A 102.0 3_556 .
Zn1 O5 H5A 102.0 . .
C1 N1 C5 116.1(10) . 7_565
C1 N1 C5 116.1(10) . .
C5 N1 C5 24.6(14) 7_565 .
C1 N1 Zn1 119.9(7) . 5_666
C5 N1 Zn1 122.5(8) 7_565 5_666
C5 N1 Zn1 122.5(8) . 5_666
C7 N2 N3 104.6(6) . .
C7 N2 Zn1 142.6(5) . .
N3 N2 Zn1 112.7(4) . .
N3 N3 N2 109.6(4) 7_565 .
N3 N3 Zn2 119.17(16) 7_565 .
N2 N3 Zn2 129.3(5) . .
N1 C1 C2 122.3(11) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 121.0(11) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 116.0(10) . 7_565
C2 C3 C4 116.0(10) . .
C4 C3 C4 22.3(13) 7_565 .
C2 C3 C6 123.8(9) . .
C4 C3 C6 119.0(10) 7_565 .
C4 C3 C6 119.0(10) . .
C4 C4 C5 90.8(9) 7_565 .
C4 C4 C3 78.9(6) 7_565 .
C5 C4 C3 119.3(12) . .
C4 C4 C5 67.9(9) 7_565 7_565
C5 C4 C5 22.9(13) . 7_565
C3 C4 C5 112.2(11) . 7_565
C4 C4 H4A 100.1 7_565 .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 122.6 7_565 .
C5 C5 N1 77.7(7) 7_565 .
C5 C5 C4 89.2(9) 7_565 .
N1 C5 C4 122.5(13) . .
C5 C5 C4 67.9(9) 7_565 7_565
N1 C5 C4 114.9(12) . 7_565
C4 C5 C4 21.3(12) . 7_565
C5 C5 H5B 103.4 7_565 .
N1 C5 H5B 118.5 . .
C4 C5 H5B 119.0 . .
C4 C5 H5B 122.2 7_565 .
C3 C6 C7 114.7(8) . .
C3 C6 H6A 108.6 . .
C7 C6 H6A 108.6 . .
C3 C6 H6B 108.6 . .
C7 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
N2 C7 N2 111.7(8) . 7_565
N2 C7 C6 124.1(4) . .
N2 C7 C6 124.1(4) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.084(8) .
Zn1 N1 2.118(9) 5_666
Zn1 O1 2.128(7) .
Zn1 O5 2.140(7) .
Zn1 N2 2.274(6) 7_575
Zn1 N2 2.274(6) .
Zn2 O5 2.061(4) .
Zn2 O5 2.061(4) 5_566
Zn2 N3 2.122(6) .
Zn2 N3 2.122(6) 5_566
Zn2 O2 2.171(6) 6_556
Zn2 O2 2.171(6) 2_565
S1 O3 1.463(10) 7_575
S1 O3 1.463(10) .
S1 O2 1.467(7) 7_575
S1 O2 1.467(7) .
S1 O1 1.474(7) .
O2 Zn2 2.171(6) 2_564
O3 O3 0.68(3) 7_575
O4 H1W 0.819(10) .
O4 H2W 0.819(10) .
O5 Zn2 2.061(4) 3_556
O5 H5A 0.9800 .
N1 C1 1.312(15) .
N1 C5 1.356(16) 7_565
N1 C5 1.356(16) .
N1 Zn1 2.118(9) 5_666
N2 C7 1.327(8) .
N2 N3 1.339(8) .
N3 N3 1.298(12) 7_565
C1 C2 1.398(16) .
C1 H1 0.9300 .
C2 C3 1.344(14) .
C2 H2 0.9300 .
C3 C4 1.398(16) 7_565
C3 C4 1.398(16) .
C3 C6 1.511(14) .
C4 C4 0.54(3) 7_565
C4 C5 1.377(19) .
C4 C5 1.486(19) 7_565
C4 H4A 0.9600 .
C5 C5 0.58(3) 7_565
C5 C4 1.486(19) 7_565
C5 H5B 0.9600 .
C6 C7 1.514(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N2 1.327(8) 7_565
