#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214226.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_7214226
loop_
_publ_author_name
'Wang, Yan-Ning'
'Li, Guang-Hua'
'Yang, Qing-Feng'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 New Zn2+ coordination polymers with mixed triazolate/tetrazolate and
 acylhydrazidate as linkers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2692
_journal_paper_doi               10.1039/c3ce42426j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C36 H24 N14 O10 Zn5'
_chemical_formula_weight         1139.54
_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                102.799(5)
_cell_angle_beta                 97.934(5)
_cell_angle_gamma                98.974(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6058(6)
_cell_length_b                   10.2154(7)
_cell_length_c                   12.2851(12)
_cell_measurement_temperature    293(2)
_cell_volume                     904.52(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0373
_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)+(0.0550P)²+5.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2930
_reflns_number_total             3140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42426j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7214226
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 -0.5000 -0.5000 0.0275(3) Uani 1 2 d S
Zn2 Zn -0.56441(8) -0.84077(6) -0.57600(5) 0.0166(2) Uani 1 1 d .
Zn3 Zn -0.84992(8) -0.68160(6) -0.70965(5) 0.0180(2) Uani 1 1 d .
O1 O -0.2450(6) -0.4544(4) -0.2189(4) 0.0281(10) Uani 1 1 d .
O2 O -0.5671(5) -0.9834(4) -0.3874(3) 0.0202(8) Uani 1 1 d .
O3 O -0.8660(6) -0.8752(4) -0.7917(3) 0.0230(9) Uani 1 1 d .
O4 O -1.0318(6) -1.2507(4) -0.5600(4) 0.0297(10) Uani 1 1 d .
O5 O -0.6993(5) -0.6651(4) -0.5639(3) 0.0178(8) Uani 1 1 d .
N1 N -0.4050(6) -0.6291(4) -0.3672(4) 0.0194(10) Uani 1 1 d .
N2 N -0.4815(6) -0.7697(4) -0.4079(4) 0.0170(9) Uani 1 1 d .
N3 N -0.8101(6) -0.9640(4) -0.6401(4) 0.0179(10) Uani 1 1 d .
N4 N -0.8610(6) -1.0634(5) -0.5834(4) 0.0181(10) Uani 1 1 d .
H4A H -0.7999 -1.0537 -0.5168 0.022 Uiso 1 1 calc R
N5 N -1.1053(6) -0.6758(5) -0.6855(4) 0.0199(10) Uani 1 1 d .
N6 N -1.3312(6) -0.6017(5) -0.6085(4) 0.0201(10) Uani 1 1 d .
N7 N -1.3744(6) -0.7436(4) -0.6453(4) 0.0190(10) Uani 1 1 d .
C1 C -0.2211(9) -0.7104(7) 0.0003(5) 0.0328(15) Uani 1 1 d .
H1A H -0.1613 -0.6776 0.0751 0.039 Uiso 1 1 calc R
C2 C -0.3138(9) -0.8465(7) -0.0383(6) 0.0310(14) Uani 1 1 d .
H2A H -0.3167 -0.9031 0.0114 0.037 Uiso 1 1 calc R
C3 C -0.4005(8) -0.8969(6) -0.1494(5) 0.0224(12) Uani 1 1 d .
H3A H -0.4607 -0.9876 -0.1748 0.027 Uiso 1 1 calc R
C4 C -0.3978(8) -0.8109(6) -0.2246(5) 0.0192(11) Uani 1 1 d .
C5 C -0.3085(8) -0.6747(6) -0.1852(5) 0.0197(11) Uani 1 1 d .
C6 C -0.2183(9) -0.6251(6) -0.0723(5) 0.0271(13) Uani 1 1 d .
H6A H -0.1567 -0.5348 -0.0465 0.033 Uiso 1 1 calc R
C7 C -0.3186(7) -0.5840(5) -0.2621(5) 0.0180(11) Uani 1 1 d .
C8 C -0.4849(7) -0.8575(5) -0.3423(5) 0.0181(11) Uani 1 1 d .
C9 C -1.2182(8) -1.3092(6) -0.7932(6) 0.0292(14) Uani 1 1 d .
H9A H -1.2514 -1.3742 -0.7538 0.035 Uiso 1 1 calc R
C10 C -1.2961(9) -1.3286(7) -0.9048(6) 0.0344(16) Uani 1 1 d .
H10A H -1.3805 -1.4079 -0.9410 0.041 Uiso 1 1 calc R
C11 C -1.2497(9) -1.2308(7) -0.9637(6) 0.0333(15) Uani 1 1 d .
H11A H -1.3020 -1.2452 -1.0395 0.040 Uiso 1 1 calc R
C12 C -1.1259(8) -1.1123(7) -0.9100(5) 0.0272(13) Uani 1 1 d .
H12A H -1.0973 -1.0460 -0.9492 0.033 Uiso 1 1 calc R
C13 C -1.0438(7) -1.0915(5) -0.7973(5) 0.0196(12) Uani 1 1 d .
C14 C -1.0891(8) -1.1913(6) -0.7392(5) 0.0214(12) Uani 1 1 d .
C15 C -0.9030(7) -0.9706(5) -0.7408(5) 0.0178(11) Uani 1 1 d .
C16 C -0.9958(8) -1.1730(6) -0.6219(5) 0.0218(12) Uani 1 1 d .
C17 C -1.1706(8) -0.5666(6) -0.6319(5) 0.0197(12) Uani 1 1 d .
H17A H -1.1075 -0.4767 -0.6139 0.024 Uiso 1 1 calc R
C18 C -1.2374(8) -0.7830(6) -0.6909(5) 0.0211(12) Uani 1 1 d .
H18A H -1.2327 -0.8737 -0.7227 0.025 Uiso 1 1 calc R
H0 H -0.760(14) -0.681(10) -0.514(9) 0.07(3) Uiso 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
O5 Zn1 O5 180.00(17) 2_444 .
O5 Zn1 N6 88.38(17) 2_444 2_344
O5 Zn1 N6 91.62(17) . 2_344
O5 Zn1 N6 91.62(17) 2_444 1_655
O5 Zn1 N6 88.38(17) . 1_655
N6 Zn1 N6 180.000(1) 2_344 1_655
O5 Zn1 N1 96.22(16) 2_444 .
O5 Zn1 N1 83.78(16) . .
N6 Zn1 N1 93.63(17) 2_344 .
N6 Zn1 N1 86.37(17) 1_655 .
O5 Zn1 N1 83.78(16) 2_444 2_444
O5 Zn1 N1 96.22(16) . 2_444
N6 Zn1 N1 86.37(17) 2_344 2_444
N6 Zn1 N1 93.63(17) 1_655 2_444
N1 Zn1 N1 180.000(1) . 2_444
N2 Zn2 N7 104.95(19) . 1_655
N2 Zn2 N3 120.72(19) . .
N7 Zn2 N3 133.82(19) 1_655 .
N2 Zn2 O2 101.75(17) . 2_434
N7 Zn2 O2 86.57(17) 1_655 2_434
N3 Zn2 O2 90.36(17) . 2_434
N2 Zn2 O5 85.57(17) . .
N7 Zn2 O5 88.95(17) 1_655 .
N3 Zn2 O5 88.14(17) . .
O2 Zn2 O5 172.21(15) 2_434 .
O1 Zn3 O5 111.14(18) 2_444 .
O1 Zn3 O3 116.55(17) 2_444 .
O5 Zn3 O3 103.61(16) . .
O1 Zn3 N5 113.2(2) 2_444 .
O5 Zn3 N5 108.52(19) . .
O3 Zn3 N5 102.98(18) . .
C7 O1 Zn3 130.3(4) . 2_444
C8 O2 Zn2 125.6(3) . 2_434
C15 O3 Zn3 119.4(3) . .
Zn3 O5 Zn1 118.8(2) . .
Zn3 O5 Zn2 108.98(18) . .
Zn1 O5 Zn2 105.08(17) . .
C7 N1 N2 118.7(4) . .
C7 N1 Zn1 128.9(4) . .
N2 N1 Zn1 111.6(3) . .
C8 N2 N1 123.4(5) . .
C8 N2 Zn2 119.3(4) . .
N1 N2 Zn2 117.1(3) . .
C15 N3 N4 119.4(5) . .
C15 N3 Zn2 123.3(4) . .
N4 N3 Zn2 116.0(3) . .
C16 N4 N3 126.7(5) . .
C18 N5 C17 102.9(5) . .
C18 N5 Zn3 127.2(4) . .
C17 N5 Zn3 127.8(4) . .
C17 N6 N7 105.6(4) . .
C17 N6 Zn1 135.0(4) . 1_455
N7 N6 Zn1 117.7(3) . 1_455
C18 N7 N6 106.7(4) . .
C18 N7 Zn2 132.2(4) . 1_455
N6 N7 Zn2 117.0(3) . 1_455
C6 C1 C2 120.2(6) . .
C3 C2 C1 120.5(6) . .
C2 C3 C4 119.9(6) . .
C5 C4 C3 119.5(5) . .
C5 C4 C8 117.8(5) . .
C3 C4 C8 122.7(5) . .
C4 C5 C6 120.1(5) . .
C4 C5 C7 118.8(5) . .
C6 C5 C7 121.1(5) . .
C1 C6 C5 119.9(6) . .
N1 C7 O1 121.8(5) . .
N1 C7 C5 121.4(5) . .
O1 C7 C5 116.7(5) . .
O2 C8 N2 118.2(5) . .
O2 C8 C4 122.3(5) . .
N2 C8 C4 119.5(5) . .
C10 C9 C14 119.8(6) . .
C9 C10 C11 120.5(6) . .
C12 C11 C10 120.1(6) . .
C11 C12 C13 120.3(6) . .
C12 C13 C14 119.3(5) . .
C12 C13 C15 121.3(5) . .
C14 C13 C15 119.4(5) . .
C13 C14 C9 120.0(6) . .
C13 C14 C16 119.5(5) . .
C9 C14 C16 120.5(6) . .
O3 C15 N3 120.6(5) . .
O3 C15 C13 119.8(5) . .
N3 C15 C13 119.5(5) . .
O4 C16 N4 119.9(6) . .
O4 C16 C14 125.1(5) . .
N4 C16 C14 115.1(5) . .
N6 C17 N5 112.8(5) . .
N7 C18 N5 111.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.011(4) 2_444
Zn1 O5 2.011(4) .
Zn1 N6 2.186(5) 2_344
Zn1 N6 2.186(5) 1_655
Zn1 N1 2.418(5) .
Zn1 N1 2.418(5) 2_444
Zn2 N2 2.006(5) .
Zn2 N7 2.016(5) 1_655
Zn2 N3 2.029(5) .
Zn2 O2 2.180(4) 2_434
Zn2 O5 2.190(4) .
Zn3 O1 1.904(4) 2_444
Zn3 O5 1.946(4) .
Zn3 O3 1.987(4) .
Zn3 N5 2.012(5) .
O1 C7 1.313(7) .
O1 Zn3 1.904(4) 2_444
O2 C8 1.300(7) .
O2 Zn2 2.180(4) 2_434
O3 C15 1.286(7) .
O4 C16 1.241(7) .
N1 C7 1.311(7) .
N1 N2 1.411(6) .
N2 C8 1.332(7) .
N3 C15 1.319(8) .
N3 N4 1.390(6) .
N4 C16 1.342(7) .
N5 C18 1.349(7) .
N5 C17 1.366(7) .
N6 C17 1.307(8) .
N6 N7 1.391(6) .
N6 Zn1 2.186(5) 1_455
N7 C18 1.324(8) .
N7 Zn2 2.016(5) 1_455
C1 C6 1.378(9) .
C1 C2 1.401(10) .
C2 C3 1.377(9) .
C3 C4 1.409(8) .
C4 C5 1.395(8) .
C4 C8 1.445(8) .
C5 C6 1.403(8) .
C5 C7 1.465(8) .
C9 C10 1.373(10) .
C9 C14 1.397(8) .
C10 C11 1.389(10) .
C11 C12 1.381(9) .
C12 C13 1.393(9) .
C13 C14 1.397(8) .
C13 C15 1.469(8) .
C14 C16 1.473(9) .
