#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502283.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_4502283
loop_
_publ_author_name
'Tao, Ying'
'Li, Jian-Rong'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 ZnIIand HgIIComplexes with
 2,3-Substituted-5,6-di(1H-tetrazol-5-yl)pyrazine Ligands: Roles of
 Substituting Groups and Synthetic Conditions on the Formation of
 Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              564
_journal_paper_doi               10.1021/cg900934u
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C10 H10.5 N10 O0.25 Zn'
_chemical_formula_weight         340.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.783(3)
_cell_length_b                   23.783(3)
_cell_length_c                   13.842(3)
_cell_measurement_reflns_used    19235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3
_cell_volume                     6780.5(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SCX-MINI
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23713
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3105
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0744
_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)+(0.0863P)²+39.3252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                2460
_reflns_number_total             3451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900934u_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        6780.4(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C10 H10.50 N10 O0.25 Zn'
_cod_database_code               4502283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.0955(3) 0.5546(3) 0.6492(4) 0.0394(13) Uani 1 1 d .
C2 C 0.0870(3) 0.5688(3) 0.5479(4) 0.0352(12) Uani 1 1 d .
C3 C 0.0446(3) 0.5880(2) 0.5128(4) 0.0340(12) Uani 1 1 d .
C4 C 0.0024(3) 0.6040(3) 0.5698(4) 0.0341(12) Uani 1 1 d .
C5 C 0.1192(4) 0.5648(4) 0.3926(5) 0.063(2) Uani 1 1 d .
C6 C 0.0746(3) 0.5821(4) 0.3567(5) 0.0559(17) Uani 1 1 d .
C7 C 0.1638(5) 0.5531(7) 0.3280(7) 0.116(4) Uani 1 1 d .
H7A H 0.1455 0.5065 0.3229 0.140 Uiso 1 1 calc R
H7B H 0.1619 0.5688 0.2641 0.140 Uiso 1 1 calc R
C8 C 0.2251(7) 0.5782(12) 0.3506(14) 0.254(12) Uani 1 1 d .
H8A H 0.2482 0.6234 0.3335 0.380 Uiso 1 1 calc R
H8B H 0.2431 0.5559 0.3160 0.380 Uiso 1 1 calc R
H8C H 0.2291 0.5738 0.4188 0.380 Uiso 1 1 calc R
C9 C 0.0664(5) 0.5943(6) 0.2498(6) 0.093(3) Uani 1 1 d .
N1 N 0.0364(2) 0.5918(2) 0.4175(4) 0.0442(12) Uani 1 1 d .
N2 N 0.1236(3) 0.5565(3) 0.4867(4) 0.0526(14) Uani 1 1 d .
N3 N -0.0538(2) 0.5952(2) 0.5375(3) 0.0398(11) Uani 1 1 d .
N4 N -0.0783(3) 0.6167(3) 0.6070(4) 0.0543(14) Uani 1 1 d .
N5 N -0.0382(3) 0.6378(3) 0.6795(4) 0.0547(14) Uani 1 1 d .
N6 N 0.0138(2) 0.6304(2) 0.6575(3) 0.0414(11) Uani 1 1 d .
N7 N 0.1035(3) 0.5899(2) 0.7273(4) 0.0479(13) Uani 1 1 d .
N8 N 0.1141(3) 0.5589(3) 0.8015(4) 0.0591(16) Uani 1 1 d .
N9 N 0.1124(3) 0.5069(3) 0.7676(4) 0.0604(16) Uani 1 1 d .
N10 N 0.1008(3) 0.5033(2) 0.6717(4) 0.0436(12) Uani 1 1 d .
O1 O 0.2891(19) 0.6155(16) 0.695(2) 0.131(11) Uani 0.25 1 d PU
Zn1 Zn 0.09531(3) 0.67058(3) 0.74005(5) 0.0365(2) Uani 1 1 d .
C10 C 0.0511(14) 0.5443(14) 0.194(2) 0.142(10) Uani 0.50 1 d P
H10A H 0.0674 0.5182 0.2211 0.213 Uiso 0.50 1 calc PR
H10B H 0.0699 0.5593 0.1309 0.213 Uiso 0.50 1 calc PR
H10C H 0.0047 0.5188 0.1877 0.213 Uiso 0.50 1 calc PR
C10' C 0.1159(10) 0.6524(10) 0.2168(14) 0.093(6) Uani 0.50 1 d PU
H10D H 0.1092 0.6573 0.1497 0.139 Uiso 0.50 1 calc PR
H10E H 0.1565 0.6533 0.2246 0.139 Uiso 0.50 1 calc PR
H10F H 0.1169 0.6873 0.2530 0.139 Uiso 0.50 1 calc PR
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
N7 C1 N10 110.1(5) . .
N7 C1 C2 128.5(5) . .
N10 C1 C2 121.3(5) . .
N2 C2 C3 120.4(5) . .
N2 C2 C1 111.7(5) . .
C3 C2 C1 127.7(5) . .
N1 C3 C2 121.2(5) . .
N1 C3 C4 111.8(5) . .
C2 C3 C4 126.9(5) . .
N3 C4 N6 109.6(5) . .
N3 C4 C3 123.0(5) . .
N6 C4 C3 127.4(5) . .
N2 C5 C6 121.1(6) . .
N2 C5 C7 116.0(7) . .
C6 C5 C7 122.9(7) . .
N1 C6 C5 120.2(6) . .
N1 C6 C9 114.2(7) . .
C5 C6 C9 125.5(7) . .
C8 C7 C5 119.9(11) . .
C8 C7 H7A 107.3 . .
C5 C7 H7A 107.3 . .
C8 C7 H7B 107.3 . .
C5 C7 H7B 107.3 . .
H7A C7 H7B 106.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C10' 115.2(16) . .
C10 C9 C6 113.7(16) . .
C10' C9 C6 112.6(11) . .
C6 N1 C3 118.3(5) . .
C5 N2 C2 118.5(6) . .
C4 N3 N4 107.0(5) . .
C4 N3 Zn1 129.2(4) . 9_454
N4 N3 Zn1 123.0(4) . 9_454
N5 N4 N3 108.9(5) . .
N4 N5 N6 108.4(5) . .
C4 N6 N5 106.2(5) . .
C4 N6 Zn1 131.1(4) . .
N5 N6 Zn1 121.7(4) . .
C1 N7 N8 106.3(5) . .
C1 N7 Zn1 128.2(4) . .
N8 N7 Zn1 125.4(4) . .
N9 N8 N7 108.4(5) . .
N8 N9 N10 108.8(5) . .
C1 N10 N9 106.5(5) . .
C1 N10 Zn1 132.2(4) . 15_556
N9 N10 Zn1 121.3(4) . 15_556
O1 O1 O1 91(3) 15_556 14_456
N3 Zn1 N10 126.0(2) 5_565 14_456
N3 Zn1 N6 108.0(2) 5_565 .
N10 Zn1 N6 109.2(2) 14_456 .
N3 Zn1 N7 114.0(2) 5_565 .
N10 Zn1 N7 102.7(2) 14_456 .
N6 Zn1 N7 91.5(2) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C10' H10D 109.5 . .
C9 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C9 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N7 1.323(7) .
C1 N10 1.324(7) .
C1 C2 1.480(8) .
C2 N2 1.347(7) .
C2 C3 1.388(8) .
C3 N1 1.342(7) .
C3 C4 1.468(8) .
C4 N3 1.325(7) .
C4 N6 1.330(7) .
C5 N2 1.328(9) .
C5 C6 1.408(10) .
C5 C7 1.514(11) .
C6 N1 1.339(8) .
C6 C9 1.539(10) .
C7 C8 1.309(18) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.31(3) .
C9 C10' 1.37(2) .
N3 N4 1.350(7) .
N3 Zn1 1.972(5) 9_454
N4 N5 1.300(7) .
N5 N6 1.368(7) .
N6 Zn1 2.031(5) .
N7 N8 1.359(7) .
N7 Zn1 2.031(5) .
N8 N9 1.305(7) .
N9 N10 1.350(7) .
N10 Zn1 1.995(5) 15_556
O1 O1 1.39(4) 15_556
O1 O1 1.39(4) 14_456
Zn1 N3 1.972(5) 5_565
Zn1 N10 1.995(5) 14_456
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
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
N7 C1 C2 N2 135.5(7) . .
N10 C1 C2 N2 -39.4(8) . .
N7 C1 C2 C3 -48.9(9) . .
N10 C1 C2 C3 136.2(6) . .
N2 C2 C3 N1 3.4(8) . .
C1 C2 C3 N1 -171.9(5) . .
N2 C2 C3 C4 -179.0(5) . .
C1 C2 C3 C4 5.7(9) . .
N1 C3 C4 N3 27.4(7) . .
C2 C3 C4 N3 -150.4(6) . .
N1 C3 C4 N6 -150.5(6) . .
C2 C3 C4 N6 31.7(9) . .
N2 C5 C6 N1 1.4(12) . .
C7 C5 C6 N1 -180.0(9) . .
N2 C5 C6 C9 178.6(8) . .
C7 C5 C6 C9 -2.8(14) . .
N2 C5 C7 C8 -46.5(19) . .
C6 C5 C7 C8 134.8(16) . .
N1 C6 C9 C10 -123.4(15) . .
C5 C6 C9 C10 59.2(18) . .
N1 C6 C9 C10' 103.3(13) . .
C5 C6 C9 C10' -74.1(16) . .
C5 C6 N1 C3 3.6(10) . .
C9 C6 N1 C3 -174.0(7) . .
C2 C3 N1 C6 -5.9(8) . .
C4 C3 N1 C6 176.2(5) . .
C6 C5 N2 C2 -3.9(11) . .
C7 C5 N2 C2 177.3(8) . .
C3 C2 N2 C5 1.6(9) . .
C1 C2 N2 C5 177.6(6) . .
N6 C4 N3 N4 0.0(6) . .
C3 C4 N3 N4 -178.3(5) . .
N6 C4 N3 Zn1 169.5(4) . 9_454
C3 C4 N3 Zn1 -8.8(8) . 9_454
C4 N3 N4 N5 -0.1(7) . .
Zn1 N3 N4 N5 -170.4(4) 9_454 .
N3 N4 N5 N6 0.2(7) . .
N3 C4 N6 N5 0.1(6) . .
C3 C4 N6 N5 178.3(5) . .
N3 C4 N6 Zn1 -168.3(4) . .
C3 C4 N6 Zn1 9.9(9) . .
N4 N5 N6 C4 -0.2(7) . .
N4 N5 N6 Zn1 169.5(4) . .
N10 C1 N7 N8 0.0(7) . .
C2 C1 N7 N8 -175.4(6) . .
N10 C1 N7 Zn1 -175.9(4) . .
C2 C1 N7 Zn1 8.7(9) . .
C1 N7 N8 N9 -0.1(8) . .
Zn1 N7 N8 N9 175.9(5) . .
N7 N8 N9 N10 0.1(8) . .
N7 C1 N10 N9 0.1(7) . .
C2 C1 N10 N9 175.9(5) . .
N7 C1 N10 Zn1 177.4(4) . 15_556
C2 C1 N10 Zn1 -6.8(9) . 15_556
N8 N9 N10 C1 -0.1(8) . .
N8 N9 N10 Zn1 -177.8(4) . 15_556
C4 N6 Zn1 N3 -169.4(5) . 5_565
N5 N6 Zn1 N3 23.7(5) . 5_565
C4 N6 Zn1 N10 50.4(6) . 14_456
N5 N6 Zn1 N10 -116.5(5) . 14_456
C4 N6 Zn1 N7 -53.6(5) . .
N5 N6 Zn1 N7 139.6(5) . .
C1 N7 Zn1 N3 153.4(5) . 5_565
N8 N7 Zn1 N3 -21.7(6) . 5_565
C1 N7 Zn1 N10 -67.1(6) . 14_456
N8 N7 Zn1 N10 117.8(5) . 14_456
C1 N7 Zn1 N6 42.9(6) . .
N8 N7 Zn1 N6 -132.2(5) . .
