#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:05:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179612 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507632.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_4507632
loop_
_publ_author_name
'He, Xiang'
'Lu, Xiao-Peng'
'Li, Ming-Xing'
'Morris, Russell E.'
_publ_section_title
;
 Tuning Different Kinds of Entangled Networks Formed by Isomers of
 Bis(1,2,4-triazol-1-ylmethyl)benzene and a Flexible Tetracarboxylate
 Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1649
_journal_paper_doi               10.1021/cg3018562
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C48 H38 N12 O10 Zn2'
_chemical_formula_weight         1073.64
_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                115.662(4)
_cell_angle_beta                 90.210(5)
_cell_angle_gamma                102.430(4)
_cell_formula_units_Z            1
_cell_length_a                   9.504(3)
_cell_length_b                   11.959(4)
_cell_length_c                   11.974(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.21
_cell_volume                     1190.7(7)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0604
_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)+(0.1004P)²+0.3925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                3102
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018562_si_004.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507632
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
C1 C 0.6907(6) 0.7200(5) 0.2230(5) 0.0382(12) Uani 1 1 d .
C2 C 0.8330(5) 0.8200(5) 0.2653(5) 0.0336(12) Uani 1 1 d .
C3 C 0.9631(5) 0.7828(5) 0.2592(5) 0.0319(11) Uani 1 1 d .
H3 H 0.9631 0.6966 0.2235 0.038 Uiso 1 1 calc R
C4 C 1.0920(5) 0.8748(5) 0.3065(5) 0.0305(11) Uani 1 1 d .
C5 C 1.2334(5) 0.8352(5) 0.3039(5) 0.0327(11) Uani 1 1 d .
C6 C 1.0931(6) 1.0041(5) 0.3600(5) 0.0354(12) Uani 1 1 d .
H6 H 1.1803 1.0654 0.3925 0.042 Uiso 1 1 calc R
C7 C 0.9643(6) 1.0411(5) 0.3647(5) 0.0377(12) Uani 1 1 d .
C8 C 0.8331(6) 0.9476(5) 0.3160(5) 0.0346(12) Uani 1 1 d .
H8 H 0.7462 0.9720 0.3179 0.042 Uiso 1 1 calc R
C9 C 1.0802(6) 1.2637(5) 0.4544(6) 0.0454(14) Uani 1 1 d .
H9A H 1.1481 1.2457 0.3923 0.054 Uiso 1 1 calc R
H9B H 1.1254 1.2705 0.5305 0.054 Uiso 1 1 calc R
C10 C 1.0386(6) 1.3880(5) 0.4786(5) 0.0388(13) Uani 1 1 d .
C11 C 0.9311(7) 1.4253(6) 0.5529(7) 0.0622(19) Uani 1 1 d .
H11 H 0.8854 1.3760 0.5908 0.075 Uiso 1 1 calc R
C12 C 1.1089(7) 1.4644(6) 0.4287(6) 0.0565(17) Uani 1 1 d .
H12 H 1.1848 1.4419 0.3817 0.068 Uiso 1 1 calc R
C13 C 0.4242(6) 0.3931(5) 0.1214(5) 0.0377(12) Uani 1 1 d .
H13 H 0.5249 0.4131 0.1333 0.045 Uiso 1 1 calc R
C14 C 0.1992(5) 0.2805(5) 0.0672(5) 0.0413(14) Uani 1 1 d .
H14 H 0.1179 0.2122 0.0367 0.050 Uiso 1 1 calc R
C15 C 0.3807(6) 0.1526(5) 0.0141(5) 0.0407(13) Uani 1 1 d .
H15A H 0.3724 0.1207 -0.0757 0.049 Uiso 1 1 calc R
H15B H 0.3149 0.0908 0.0335 0.049 Uiso 1 1 calc R
C16 C 0.5340(6) 0.1665(5) 0.0612(5) 0.0356(12) Uani 1 1 d .
C17 C 0.6449(7) 0.1934(6) -0.0055(5) 0.0501(15) Uani 1 1 d .
H17 H 0.6220 0.2005 -0.0773 0.060 Uiso 1 1 calc R
C18 C 0.7880(7) 0.2097(7) 0.0324(7) 0.0666(19) Uani 1 1 d .
H18 H 0.8608 0.2255 -0.0143 0.080 Uiso 1 1 calc R
C19 C 0.8220(7) 0.2021(7) 0.1414(7) 0.0669(19) Uani 1 1 d .
H19 H 0.9184 0.2152 0.1692 0.080 Uiso 1 1 calc R
C20 C 0.7135(7) 0.1752(6) 0.2083(6) 0.0524(16) Uani 1 1 d .
H20 H 0.7374 0.1698 0.2809 0.063 Uiso 1 1 calc R
C21 C 0.5685(6) 0.1560(5) 0.1690(5) 0.0394(13) Uani 1 1 d .
C22 C 0.4537(7) 0.1192(6) 0.2409(5) 0.0478(15) Uani 1 1 d .
H22A H 0.3598 0.1182 0.2078 0.057 Uiso 1 1 calc R
H22B H 0.4513 0.0337 0.2304 0.057 Uiso 1 1 calc R
C23 C 0.5256(6) 0.1918(5) 0.4705(5) 0.0369(12) Uani 1 1 d .
H23 H 0.5455 0.1167 0.4644 0.044 Uiso 1 1 calc R
C24 C 0.4615(6) 0.3281(5) 0.4152(4) 0.0349(12) Uani 1 1 d .
H24 H 0.4317 0.3650 0.3679 0.042 Uiso 1 1 calc R
N1 N 0.3425(5) 0.4779(4) 0.1521(4) 0.0384(10) Uani 1 1 d U
N2 N 0.2022(6) 0.4014(6) 0.1153(6) 0.0726(16) Uani 1 1 d U
N3 N 0.3390(5) 0.2755(4) 0.0710(4) 0.0353(10) Uani 1 1 d U
N4 N 0.4809(5) 0.2096(4) 0.3761(4) 0.0418(11) Uani 1 1 d U
N5 N 0.4943(6) 0.3788(5) 0.5346(5) 0.0652(15) Uani 1 1 d U
N6 N 0.5376(5) 0.2970(4) 0.5740(4) 0.0363(10) Uani 1 1 d U
O1 O 0.6877(4) 0.6143(4) 0.2142(5) 0.0766(16) Uani 1 1 d .
O2 O 0.5792(4) 0.7584(4) 0.2089(3) 0.0387(9) Uani 1 1 d .
O3 O 1.2262(4) 0.7165(3) 0.2375(3) 0.0401(9) Uani 1 1 d .
O4 O 1.3460(4) 0.9148(4) 0.3619(4) 0.0498(10) Uani 1 1 d .
O5 O 0.9505(4) 1.1643(3) 0.4109(4) 0.0480(11) Uani 1 1 d .
Zn1 Zn 0.40710(6) 0.66956(5) 0.24836(5) 0.0306(2) 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'
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 C1 O2 124.9(5) . .
O1 C1 C2 119.1(5) . .
O2 C1 C2 115.7(4) . .
C8 C2 C3 120.2(5) . .
C8 C2 C1 119.9(4) . .
C3 C2 C1 119.8(4) . .
C4 C3 C2 119.6(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C6 120.7(4) . .
C3 C4 C5 119.9(4) . .
C6 C4 C5 119.4(4) . .
O4 C5 O3 124.0(5) . .
O4 C5 C4 120.6(4) . .
O3 C5 C4 115.4(4) . .
C7 C6 C4 119.8(5) . .
C7 C6 H6 120.1 . .
C4 C6 H6 120.1 . .
O5 C7 C6 125.8(5) . .
O5 C7 C8 114.6(4) . .
C6 C7 C8 119.6(5) . .
C2 C8 C7 120.1(5) . .
C2 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
O5 C9 C10 107.5(4) . .
O5 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
O5 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C12 C10 C11 119.2(5) . .
C12 C10 C9 120.5(5) . .
C11 C10 C9 120.4(5) . .
C10 C11 C12 120.1(6) . 2_786
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 2_786 .
C10 C12 C11 120.7(6) . 2_786
C10 C12 H12 119.7 . .
C11 C12 H12 119.7 2_786 .
N3 C13 N1 109.4(5) . .
N3 C13 H13 125.3 . .
N1 C13 H13 125.3 . .
N2 C14 N3 105.0(4) . .
N2 C14 H14 127.5 . .
N3 C14 H14 127.5 . .
N3 C15 C16 111.3(4) . .
N3 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
N3 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C21 119.2(5) . .
C17 C16 C15 117.9(5) . .
C21 C16 C15 122.9(5) . .
C18 C17 C16 121.6(6) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 119.0(6) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 120.2(6) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 121.0(6) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 119.1(5) . .
C20 C21 C22 119.0(5) . .
C16 C21 C22 121.9(5) . .
N4 C22 C21 111.7(4) . .
N4 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
N4 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
N6 C23 N4 109.2(5) . .
N6 C23 H23 125.4 . .
N4 C23 H23 125.4 . .
N5 C24 N4 103.4(4) . .
N5 C24 H24 128.3 . .
N4 C24 H24 128.3 . .
C13 N1 N2 103.2(4) . .
C13 N1 Zn1 127.9(4) . .
N2 N1 Zn1 128.5(4) . .
C14 N2 N1 112.4(5) . .
C13 N3 C14 110.0(4) . .
C13 N3 C15 128.6(5) . .
C14 N3 C15 121.2(4) . .
C23 N4 C24 111.1(4) . .
C23 N4 C22 129.0(5) . .
C24 N4 C22 119.9(5) . .
C24 N5 N6 113.0(5) . .
C23 N6 N5 103.4(4) . .
C23 N6 Zn1 128.9(3) . 2_666
N5 N6 Zn1 127.6(4) . 2_666
C1 O2 Zn1 111.7(3) . .
C5 O3 Zn1 113.4(3) . 1_655
C7 O5 C9 117.5(4) . .
O2 Zn1 O3 118.48(15) . 1_455
O2 Zn1 N1 118.94(17) . .
O3 Zn1 N1 100.51(16) 1_455 .
O2 Zn1 N6 103.14(16) . 2_666
O3 Zn1 N6 110.07(16) 1_455 2_666
N1 Zn1 N6 105.02(17) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.216(6) .
C1 O2 1.280(6) .
C1 C2 1.513(7) .
C2 C8 1.377(7) .
C2 C3 1.393(7) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C6 1.391(7) .
C4 C5 1.515(6) .
C5 O4 1.232(6) .
C5 O3 1.277(6) .
C6 C7 1.382(7) .
C6 H6 0.9300 .
C7 O5 1.368(6) .
C7 C8 1.406(7) .
C8 H8 0.9300 .
C9 O5 1.425(6) .
C9 C10 1.527(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.360(8) .
C10 C11 1.376(8) .
C11 C12 1.378(8) 2_786
C11 H11 0.9300 .
C12 C11 1.378(8) 2_786
C12 H12 0.9300 .
C13 N3 1.330(6) .
C13 N1 1.336(6) .
C13 H13 0.9300 .
C14 N2 1.297(7) .
C14 N3 1.345(6) .
C14 H14 0.9300 .
C15 N3 1.472(6) .
C15 C16 1.509(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.391(8) .
C16 C21 1.394(7) .
C17 C18 1.378(9) .
C17 H17 0.9300 .
C18 C19 1.387(10) .
C18 H18 0.9300 .
C19 C20 1.377(9) .
C19 H19 0.9300 .
C20 C21 1.392(8) .
C20 H20 0.9300 .
C21 C22 1.502(8) .
C22 N4 1.488(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N6 1.311(6) .
C23 N4 1.322(6) .
C23 H23 0.9300 .
C24 N5 1.293(7) .
C24 N4 1.341(6) .
C24 H24 0.9300 .
N1 N2 1.390(7) .
N1 Zn1 2.015(4) .
N5 N6 1.386(6) .
N6 Zn1 2.031(4) 2_666
O2 Zn1 1.929(4) .
O3 Zn1 1.941(3) 1_655
Zn1 O3 1.941(3) 1_455
Zn1 N6 2.031(4) 2_666
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_4
O1 C1 C2 C8 -158.0(6) .
O2 C1 C2 C8 16.5(7) .
O1 C1 C2 C3 18.4(8) .
O2 C1 C2 C3 -167.1(5) .
C8 C2 C3 C4 1.2(8) .
C1 C2 C3 C4 -175.2(5) .
C2 C3 C4 C6 0.0(8) .
C2 C3 C4 C5 178.1(4) .
C3 C4 C5 O4 -169.0(5) .
C6 C4 C5 O4 9.1(8) .
C3 C4 C5 O3 11.8(7) .
C6 C4 C5 O3 -170.1(5) .
C3 C4 C6 C7 -0.8(8) .
C5 C4 C6 C7 -178.9(5) .
C4 C6 C7 O5 -177.8(5) .
C4 C6 C7 C8 0.4(8) .
C3 C2 C8 C7 -1.6(8) .
C1 C2 C8 C7 174.8(5) .
O5 C7 C8 C2 179.2(5) .
C6 C7 C8 C2 0.8(8) .
O5 C9 C10 C12 -128.5(6) .
O5 C9 C10 C11 52.6(8) .
C12 C10 C11 C12 3.1(12) 2_786
C9 C10 C11 C12 -178.0(6) 2_786
C11 C10 C12 C11 -3.1(12) 2_786
C9 C10 C12 C11 178.0(6) 2_786
N3 C15 C16 C17 -91.3(6) .
N3 C15 C16 C21 87.5(6) .
C21 C16 C17 C18 0.1(9) .
C15 C16 C17 C18 178.9(5) .
C16 C17 C18 C19 -1.6(10) .
C17 C18 C19 C20 1.7(11) .
C18 C19 C20 C21 -0.4(11) .
C19 C20 C21 C16 -1.1(9) .
C19 C20 C21 C22 176.4(6) .
C17 C16 C21 C20 1.2(8) .
C15 C16 C21 C20 -177.5(5) .
C17 C16 C21 C22 -176.2(5) .
C15 C16 C21 C22 5.1(8) .
C20 C21 C22 N4 53.0(7) .
C16 C21 C22 N4 -129.6(5) .
N3 C13 N1 N2 -0.4(6) .
N3 C13 N1 Zn1 172.6(3) .
N3 C14 N2 N1 -0.3(7) .
C13 N1 N2 C14 0.5(7) .
Zn1 N1 N2 C14 -172.5(4) .
N1 C13 N3 C14 0.2(6) .
N1 C13 N3 C15 174.5(5) .
N2 C14 N3 C13 0.1(7) .
N2 C14 N3 C15 -174.7(5) .
C16 C15 N3 C13 22.9(8) .
C16 C15 N3 C14 -163.4(5) .
N6 C23 N4 C24 -0.2(7) .
N6 C23 N4 C22 179.0(5) .
N5 C24 N4 C23 -0.7(6) .
N5 C24 N4 C22 -179.9(5) .
C21 C22 N4 C23 -107.4(6) .
C21 C22 N4 C24 71.6(7) .
N4 C24 N5 N6 1.3(7) .
N4 C23 N6 N5 0.9(6) .
N4 C23 N6 Zn1 177.2(3) 2_666
C24 N5 N6 C23 -1.4(7) .
C24 N5 N6 Zn1 -177.8(4) 2_666
O1 C1 O2 Zn1 26.9(7) .
C2 C1 O2 Zn1 -147.3(4) .
O4 C5 O3 Zn1 5.4(7) 1_655
C4 C5 O3 Zn1 -175.4(3) 1_655
C6 C7 O5 C9 2.2(8) .
C8 C7 O5 C9 -176.0(5) .
C10 C9 O5 C7 170.0(5) .
C1 O2 Zn1 O3 178.4(3) 1_455
C1 O2 Zn1 N1 -59.2(4) .
C1 O2 Zn1 N6 56.5(4) 2_666
C13 N1 Zn1 O2 44.2(5) .
N2 N1 Zn1 O2 -144.5(5) .
C13 N1 Zn1 O3 175.2(5) 1_455
N2 N1 Zn1 O3 -13.5(5) 1_455
C13 N1 Zn1 N6 -70.5(5) 2_666
N2 N1 Zn1 N6 100.8(5) 2_666
