#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502489.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_4502489
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 N8 O7 Zn2'
_chemical_formula_weight         408.91
_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                77.170(3)
_cell_angle_beta                 68.834(2)
_cell_angle_gamma                66.673(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0316(12)
_cell_length_b                   9.0376(13)
_cell_length_c                   9.7530(15)
_cell_measurement_temperature    291(2)
_cell_volume                     603.62(16)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.027
_exptl_absorpt_correction_T_max  0.6436
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0292
_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)+(0.0535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1902
_reflns_number_total             2093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9012894_si_001.cif
_cod_data_source_block           090415am
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502489
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 0.17392(5) 0.98919(4) 0.08238(4) 0.02508(14) Uani 1 1 d .
Zn2 Zn 0.60086(5) 0.63255(4) 0.52802(4) 0.02475(14) Uani 1 1 d U
C1 C 0.2005(4) 0.8334(4) -0.2863(3) 0.0300(7) Uani 1 1 d .
H1 H 0.1447 0.8286 -0.3530 0.036 Uiso 1 1 calc R
C2 C 0.4003(4) 0.8006(4) -0.1820(3) 0.0324(8) Uani 1 1 d .
H2 H 0.5138 0.7676 -0.1599 0.039 Uiso 1 1 calc R
C3 C 0.2882(4) 0.6692(4) 0.2607(3) 0.0312(7) Uani 1 1 d .
H3 H 0.2305 0.6253 0.2211 0.037 Uiso 1 1 calc R
C4 C 0.3885(4) 0.8298(3) 0.3047(3) 0.0268(7) Uani 1 1 d .
H4 H 0.4159 0.9211 0.3030 0.032 Uiso 1 1 calc R
N1 N 0.3872(3) 0.7631(3) -0.3021(3) 0.0274(6) Uani 1 1 d .
N2 N 0.1057(3) 0.9093(3) -0.1669(3) 0.0269(6) Uani 1 1 d .
N3 N 0.2362(4) 0.8886(3) -0.0993(3) 0.0288(6) Uani 1 1 d .
N4 N 0.2956(4) 0.8196(3) 0.2205(3) 0.0273(6) Uani 1 1 d .
N5 N 0.3713(4) 0.5923(3) 0.3616(3) 0.0261(5) Uani 1 1 d .
N6 N 0.4371(3) 0.6964(3) 0.3902(3) 0.0245(5) Uani 1 1 d .
N7 N 0.2297(4) 1.2789(4) -0.0067(4) 0.0423(7) Uani 1 1 d .
N8 N 0.8205(4) 0.7901(3) 0.5173(3) 0.0348(6) Uani 1 1 d .
O1 O 0.2837(4) 1.1532(3) 0.0797(3) 0.0446(6) Uani 1 1 d .
O2 O 0.1431(4) 1.2716(4) -0.0852(3) 0.0569(8) Uani 1 1 d .
O3 O 0.2682(5) 1.3969(4) -0.0096(4) 0.0740(10) Uani 1 1 d .
O4 O 0.8196(3) 0.6566(3) 0.5965(3) 0.0376(5) Uani 1 1 d U
O5 O 0.7069(4) 0.8459(3) 0.4429(3) 0.0473(6) Uani 1 1 d U
O6 O 0.9248(4) 0.8570(3) 0.5168(3) 0.0521(7) Uani 1 1 d .
O7 O 0.8314(3) 0.5093(3) 0.3449(2) 0.0419(6) Uani 1 1 d .
H7A H 0.8463 0.5699 0.2646 0.050 Uiso 1 1 d R
H7B H 0.9376 0.4336 0.3412 0.050 Uiso 1 1 d R
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
N3 Zn1 N2 110.36(10) . 2_575
N3 Zn1 N4 107.85(10) . .
N2 Zn1 N4 113.59(10) 2_575 .
N3 Zn1 O1 120.91(11) . .
N2 Zn1 O1 106.02(10) 2_575 .
N4 Zn1 O1 97.75(11) . .
N5 Zn2 N6 113.63(10) 2_666 .
N5 Zn2 N1 96.93(10) 2_666 1_556
N6 Zn2 N1 95.27(10) . 1_556
N5 Zn2 O7 86.36(9) 2_666 .
N6 Zn2 O7 85.12(9) . .
N1 Zn2 O7 176.19(10) 1_556 .
N5 Zn2 O4 93.04(10) 2_666 .
N6 Zn2 O4 151.49(10) . .
N1 Zn2 O4 91.07(10) 1_556 .
O7 Zn2 O4 86.82(9) . .
N5 Zn2 O5 149.85(10) 2_666 .
N6 Zn2 O5 94.93(10) . .
N1 Zn2 O5 89.50(10) 1_556 .
O7 Zn2 O5 86.69(10) . .
O4 Zn2 O5 57.30(9) . .
N2 C1 N1 112.5(3) . .
N2 C1 H1 123.7 . .
N1 C1 H1 123.7 . .
N3 C2 N1 112.6(3) . .
N3 C2 H2 123.7 . .
N1 C2 H2 123.7 . .
N5 C3 N4 112.3(3) . .
N5 C3 H3 123.9 . .
N4 C3 H3 123.9 . .
N6 C4 N4 112.3(3) . .
N6 C4 H4 123.9 . .
N4 C4 H4 123.9 . .
C2 N1 C1 102.6(2) . .
C2 N1 Zn2 129.0(2) . 1_554
C1 N1 Zn2 128.4(2) . 1_554
C1 N2 N3 106.1(2) . .
C1 N2 Zn1 128.2(2) . 2_575
N3 N2 Zn1 125.22(19) . 2_575
C2 N3 N2 106.2(2) . .
C2 N3 Zn1 130.0(2) . .
N2 N3 Zn1 123.69(18) . .
C4 N4 C3 103.0(2) . .
C4 N4 Zn1 129.3(2) . .
C3 N4 Zn1 127.5(2) . .
C3 N5 N6 106.1(2) . .
C3 N5 Zn2 131.1(2) . 2_666
N6 N5 Zn2 122.76(19) . 2_666
C4 N6 N5 106.4(2) . .
C4 N6 Zn2 130.2(2) . .
N5 N6 Zn2 123.20(19) . .
O3 N7 O2 123.4(3) . .
O3 N7 O1 119.3(3) . .
O2 N7 O1 117.2(3) . .
O6 N8 O5 122.9(3) . .
O6 N8 O4 121.2(3) . .
O5 N8 O4 115.9(3) . .
N7 O1 Zn1 111.1(2) . .
N8 O4 Zn2 95.16(18) . .
N8 O5 Zn2 91.66(19) . .
Zn2 O7 H7A 113.4 . .
Zn2 O7 H7B 131.9 . .
H7A O7 H7B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.983(2) .
Zn1 N2 1.983(2) 2_575
Zn1 N4 1.992(2) .
Zn1 O1 1.995(2) .
Zn2 N5 2.045(3) 2_666
Zn2 N6 2.050(2) .
Zn2 N1 2.073(2) 1_556
Zn2 O7 2.173(2) .
Zn2 O4 2.190(2) .
Zn2 O5 2.283(2) .
C1 N2 1.307(4) .
C1 N1 1.341(4) .
C1 H1 0.9300 .
C2 N3 1.307(4) .
C2 N1 1.338(4) .
C2 H2 0.9300 .
C3 N5 1.304(4) .
C3 N4 1.347(4) .
C3 H3 0.9300 .
C4 N6 1.310(4) .
C4 N4 1.330(4) .
C4 H4 0.9300 .
N1 Zn2 2.073(2) 1_554
N2 N3 1.362(3) .
N2 Zn1 1.983(2) 2_575
N5 N6 1.364(4) .
N5 Zn2 2.045(3) 2_666
N7 O3 1.214(4) .
N7 O2 1.233(4) .
N7 O1 1.279(4) .
N8 O6 1.210(4) .
N8 O5 1.251(4) .
N8 O4 1.281(4) .
O7 H7A 0.8500 .
O7 H7B 0.8500 .
