#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502490.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_4502490
loop_
_publ_author_name
'Li, Dong-Ping'
'Zhou, Xin-Hui'
'Liang, Xiao-Qiang'
'Li, Cheng-Hui'
'Chen, Chao'
'Liu, Jian'
'You, Xiao-Zeng'
_publ_section_title
;
 Novel Structural Diversity of Triazolate-Based Coordination Polymers
 Generated Solvothermally with Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2136
_journal_paper_doi               10.1021/cg9012894
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H6 N6 O8 S2 Zn2'
_chemical_formula_weight         461.01
_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                88.404(3)
_cell_angle_beta                 87.843(2)
_cell_angle_gamma                85.791(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1572(8)
_cell_length_b                   7.8010(11)
_cell_length_c                   15.051(2)
_cell_measurement_temperature    291(2)
_cell_volume                     603.27(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.1333
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3001
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    4.380
_exptl_absorpt_correction_T_max  0.5791
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                1950
_reflns_number_total             2077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9012894_si_002.cif
_cod_data_source_block           90512am
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502490
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 -0.5000 1.5000 1.0000 0.0162(3) Uani 1 2 d S
Zn2 Zn 0.18502(10) 1.09916(6) 0.73523(3) 0.0189(2) Uani 1 1 d .
Zn3 Zn 0.5000 1.0000 0.5000 0.0185(3) Uani 1 2 d S
S1 S 0.0313(2) 1.32803(13) 0.89655(7) 0.0155(3) Uani 1 1 d .
S2 S 0.0012(2) 0.85029(14) 0.62516(7) 0.0179(3) Uani 1 1 d .
C1 C 0.5711(9) 0.9793(6) 0.8665(3) 0.0223(10) Uani 1 1 d .
H1 H 0.6610 1.0774 0.8565 0.027 Uiso 1 1 calc R
C2 C 0.3045(9) 0.7878(6) 0.8581(3) 0.0219(10) Uani 1 1 d .
H2 H 0.1673 0.7277 0.8400 0.026 Uiso 1 1 calc R
C3 C 0.3072(10) 0.6609(6) 0.4316(3) 0.0276(11) Uani 1 1 d .
H3 H 0.1996 0.6492 0.4820 0.033 Uiso 1 1 calc R
C4 C 0.4969(10) 0.6146(6) 0.3061(3) 0.0266(11) Uani 1 1 d .
H4 H 0.5476 0.5663 0.2518 0.032 Uiso 1 1 calc R
N1 N 0.4595(7) 0.7339(5) 0.9221(2) 0.0199(8) Uani 1 1 d .
N2 N 0.6268(7) 0.8604(5) 0.9261(3) 0.0221(9) Uani 1 1 d .
H2A H 0.7507 0.8614 0.9627 0.027 Uiso 1 1 calc R
N3 N 0.3668(7) 0.9402(5) 0.8218(2) 0.0206(8) Uani 1 1 d .
N4 N 0.4618(7) 0.7825(5) 0.4181(2) 0.0204(8) Uani 1 1 d .
N5 N 0.5874(7) 0.7520(5) 0.3374(3) 0.0196(8) Uani 1 1 d .
N6 N 0.3219(8) 0.5541(5) 0.3634(3) 0.0289(9) Uani 1 1 d .
H6 H 0.2360 0.4648 0.3579 0.035 Uiso 1 1 calc R
O1 O -0.1566(6) 1.4693(4) 0.9193(2) 0.0221(7) Uani 1 1 d .
O2 O 0.2981(6) 1.3832(4) 0.9003(2) 0.0216(7) Uani 1 1 d .
O3 O -0.0001(6) 1.1771(4) 0.9547(2) 0.0247(7) Uani 1 1 d .
O4 O -0.0117(6) 1.2825(4) 0.8034(2) 0.0227(7) Uani 1 1 d .
O5 O -0.0973(6) 0.9835(5) 0.6893(2) 0.0305(8) Uani 1 1 d .
O6 O 0.0045(8) 0.6820(5) 0.6688(3) 0.0391(10) Uani 1 1 d .
O7 O -0.1633(6) 0.8575(5) 0.5481(2) 0.0267(8) Uani 1 1 d .
O8 O 0.2699(6) 0.8885(5) 0.6006(2) 0.0278(8) 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'
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
O1 Zn1 O1 180.000(2) . 2_487
O1 Zn1 O2 88.90(12) . 1_455
O1 Zn1 O2 91.10(12) 2_487 1_455
O1 Zn1 O2 91.10(12) . 2_587
O1 Zn1 O2 88.90(12) 2_487 2_587
O2 Zn1 O2 180.000(1) 1_455 2_587
O1 Zn1 N1 80.64(13) . 1_465
O1 Zn1 N1 99.36(13) 2_487 1_465
O2 Zn1 N1 87.47(13) 1_455 1_465
O2 Zn1 N1 92.53(13) 2_587 1_465
O1 Zn1 N1 99.36(13) . 2_577
O1 Zn1 N1 80.64(13) 2_487 2_577
O2 Zn1 N1 92.53(13) 1_455 2_577
O2 Zn1 N1 87.47(13) 2_587 2_577
N1 Zn1 N1 180.000(2) 1_465 2_577
O5 Zn2 O4 100.44(13) . .
O5 Zn2 N3 107.99(15) . .
O4 Zn2 N3 107.66(15) . .
O5 Zn2 N5 124.43(16) . 2_676
O4 Zn2 N5 97.85(16) . 2_676
N3 Zn2 N5 115.38(16) . 2_676
O8 Zn3 O8 180.000(1) 2_676 .
O8 Zn3 O7 90.11(13) 2_676 2_576
O8 Zn3 O7 89.89(13) . 2_576
O8 Zn3 O7 89.89(13) 2_676 1_655
O8 Zn3 O7 90.11(13) . 1_655
O7 Zn3 O7 180.000(1) 2_576 1_655
O8 Zn3 N4 90.07(14) 2_676 .
O8 Zn3 N4 89.93(14) . .
O7 Zn3 N4 94.63(14) 2_576 .
O7 Zn3 N4 85.37(13) 1_655 .
O8 Zn3 N4 89.93(14) 2_676 2_676
O8 Zn3 N4 90.07(14) . 2_676
O7 Zn3 N4 85.37(13) 2_576 2_676
O7 Zn3 N4 94.63(14) 1_655 2_676
N4 Zn3 N4 180.000(1) . 2_676
O1 S1 O3 111.8(2) . .
O1 S1 O2 110.14(19) . .
O3 S1 O2 110.38(19) . .
O1 S1 O4 107.43(18) . .
O3 S1 O4 109.14(19) . .
O2 S1 O4 107.84(19) . .
O6 S2 O7 110.6(2) . .
O6 S2 O8 108.9(2) . .
O7 S2 O8 112.0(2) . .
O6 S2 O5 109.4(2) . .
O7 S2 O5 109.8(2) . .
O8 S2 O5 106.0(2) . .
N2 C1 N3 110.1(4) . .
N2 C1 H1 125.0 . .
N3 C1 H1 125.0 . .
N1 C2 N3 112.4(4) . .
N1 C2 H2 123.8 . .
N3 C2 H2 123.8 . .
N4 C3 N6 111.1(4) . .
N4 C3 H3 124.5 . .
N6 C3 H3 124.5 . .
N5 C4 N6 109.9(4) . .
N5 C4 H4 125.1 . .
N6 C4 H4 125.1 . .
C2 N1 N2 103.7(3) . .
C2 N1 Zn1 133.2(3) . 1_645
N2 N1 Zn1 122.8(3) . 1_645
C1 N2 N1 109.8(4) . .
C1 N2 H2A 125.1 . .
N1 N2 H2A 125.1 . .
C1 N3 C2 104.1(4) . .
C1 N3 Zn2 124.0(3) . .
C2 N3 Zn2 131.4(3) . .
C3 N4 N5 106.2(4) . .
C3 N4 Zn3 127.5(3) . .
N5 N4 Zn3 126.1(3) . .
C4 N5 N4 107.2(4) . .
C4 N5 Zn2 122.5(3) . 2_676
N4 N5 Zn2 129.4(3) . 2_676
C4 N6 C3 105.6(4) . .
C4 N6 H6 127.2 . .
C3 N6 H6 127.2 . .
S1 O1 Zn1 136.0(2) . .
S1 O2 Zn1 133.0(2) . 1_655
S1 O4 Zn2 126.27(19) . .
S2 O5 Zn2 110.97(19) . .
S2 O7 Zn3 139.4(2) . 1_455
S2 O8 Zn3 142.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.112(3) .
Zn1 O1 2.112(3) 2_487
Zn1 O2 2.121(3) 1_455
Zn1 O2 2.121(3) 2_587
Zn1 N1 2.143(4) 1_465
Zn1 N1 2.143(4) 2_577
Zn2 O5 1.928(3) .
Zn2 O4 1.980(3) .
Zn2 N3 1.986(4) .
Zn2 N5 1.989(4) 2_676
Zn3 O8 2.098(3) 2_676
Zn3 O8 2.098(3) .
Zn3 O7 2.131(3) 2_576
Zn3 O7 2.131(3) 1_655
Zn3 N4 2.149(4) .
Zn3 N4 2.149(4) 2_676
S1 O1 1.452(3) .
S1 O3 1.463(3) .
S1 O2 1.475(3) .
S1 O4 1.484(3) .
S2 O6 1.451(4) .
S2 O7 1.460(3) .
S2 O8 1.470(3) .
S2 O5 1.487(3) .
C1 N2 1.296(6) .
C1 N3 1.329(6) .
C1 H1 0.9300 .
C2 N1 1.315(5) .
C2 N3 1.350(6) .
C2 H2 0.9300 .
C3 N4 1.291(6) .
C3 N6 1.335(7) .
C3 H3 0.9300 .
C4 N5 1.306(6) .
C4 N6 1.328(7) .
C4 H4 0.9300 .
N1 N2 1.362(5) .
N1 Zn1 2.143(4) 1_645
N2 H2A 0.8600 .
N4 N5 1.374(6) .
N5 Zn2 1.989(4) 2_676
N6 H6 0.8600 .
O2 Zn1 2.121(3) 1_655
O7 Zn3 2.131(3) 1_455
