#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017771.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_7017771
loop_
_publ_author_name
'Lincke, Jörg'
'Lässig, Daniel'
'Stein, Karolin'
'Moellmer, Jens'
'Kuttatheyil, Anusree Viswanath'
'Reichenbach, Christian'
'Moeller, Andreas'
'Staudt, Reiner'
'Kalies, Grit'
'Bertmer, Marko'
'Krautscheid, Harald'
_publ_section_title
;
 A novel Zn(4)O-based triazolyl benzoate MOF: synthesis, crystal
 structure, adsorption properties and solid state 13C NMR investigations.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              817
_journal_page_last               824
_journal_paper_doi               10.1039/c1dt11431j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C78 H54 N18 O13 Zn4'
_chemical_formula_sum            'C78 H54 N18 O13 Zn4'
_chemical_formula_weight         1712.87
_chemical_name_common            '[Zn4O{(Metrz-pba)2mPh}3]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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            2
_cell_length_a                   19.2401(8)
_cell_length_b                   19.2401(8)
_cell_length_c                   17.8208(9)
_cell_measurement_reflns_used    29021
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.04
_cell_volume                     5713.1(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution
'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2T'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24961
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_coef       0.0083(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0345
_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)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                6941
_reflns_number_total             7490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11431j.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     P3-2c
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7017771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, z+1/2'
'-x+y, -x, z'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
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 0.53193(17) 0.36212(17) 0.60689(15) 0.0372(6) Uani 1 1 d .
C2 C 0.49924(17) 0.40690(18) 0.65005(15) 0.0402(6) Uani 1 1 d .
C3 C 0.5322(3) 0.4389(3) 0.7196(3) 0.0892(18) Uani 1 1 d .
H3 H 0.5745 0.4321 0.7388 0.107 Uiso 1 1 calc R
C4 C 0.5043(3) 0.4802(4) 0.7611(3) 0.0956(18) Uani 1 1 d .
H4 H 0.5266 0.5009 0.8090 0.115 Uiso 1 1 calc R
C5 C 0.44335(18) 0.4916(2) 0.73239(18) 0.0477(7) Uani 1 1 d .
C6 C 0.4099(2) 0.4608(2) 0.66335(18) 0.0492(7) Uani 1 1 d .
H6 H 0.3682 0.4684 0.6439 0.059 Uiso 1 1 calc R
C7 C 0.4384(2) 0.4180(2) 0.62212(18) 0.0462(7) Uani 1 1 d .
H7 H 0.4156 0.3963 0.5745 0.055 Uiso 1 1 calc R
C8 C 0.3272(2) 0.4109(2) 0.8626(3) 0.0651(10) Uani 1 1 d .
H8A H 0.2913 0.4001 0.9055 0.098 Uiso 1 1 calc R
H8B H 0.3699 0.3997 0.8766 0.098 Uiso 1 1 calc R
H8C H 0.2965 0.3765 0.8204 0.098 Uiso 1 1 calc R
C9 C 0.36327(17) 0.49660(17) 0.84022(16) 0.0405(6) Uani 1 1 d .
C10 C 0.43525(16) 0.61196(17) 0.78147(15) 0.0361(6) Uani 1 1 d .
C11 C 0.70296(18) 0.56446(19) 0.45654(17) 0.0430(6) Uani 1 1 d .
C12 C 0.65129(17) 0.60370(17) 0.45707(16) 0.0391(6) Uani 1 1 d .
C13 C 0.6817(2) 0.6808(2) 0.4277(2) 0.0537(8) Uani 1 1 d .
H13 H 0.7341 0.7078 0.4068 0.064 Uiso 1 1 calc R
C14 C 0.6356(2) 0.7186(2) 0.4289(2) 0.0539(8) Uani 1 1 d .
H14 H 0.6570 0.7714 0.4095 0.065 Uiso 1 1 calc R
C15 C 0.55894(17) 0.67889(17) 0.45849(16) 0.0383(6) Uani 1 1 d .
C16 C 0.52587(18) 0.60065(18) 0.48567(17) 0.0411(6) Uani 1 1 d .
H16 H 0.4725 0.5729 0.5045 0.049 Uiso 1 1 calc R
C17 C 0.57288(18) 0.56396(17) 0.48465(17) 0.0415(6) Uani 1 1 d .
H17 H 0.5509 0.5108 0.5032 0.050 Uiso 1 1 calc R
C18 C 0.4829(3) 0.7238(3) 0.3255(2) 0.0654(10) Uani 1 1 d .
H18A H 0.4470 0.7362 0.2968 0.098 Uiso 1 1 calc R
H18B H 0.4658 0.6668 0.3198 0.098 Uiso 1 1 calc R
H18C H 0.5379 0.7565 0.3069 0.098 Uiso 1 1 calc R
C19 C 0.4798(2) 0.74197(19) 0.40624(18) 0.0450(7) Uani 1 1 d .
C20 C 0.49313(18) 0.74494(18) 0.52835(17) 0.0416(6) Uani 1 1 d .
C21 C 0.51951(19) 0.73580(19) 0.60423(17) 0.0441(6) Uani 1 1 d .
C22 C 0.5982(2) 0.7861(3) 0.6257(2) 0.0856(15) Uani 1 1 d .
H22 H 0.6354 0.8240 0.5911 0.103 Uiso 1 1 calc R
C23 C 0.6230(3) 0.7813(4) 0.6972(3) 0.132(3) Uani 1 1 d .
H23 H 0.6768 0.8172 0.7119 0.159 Uiso 1 1 calc R
C24 C 0.5700(2) 0.7242(4) 0.7481(2) 0.0975(19) Uani 1 1 d .
H24 H 0.5877 0.7209 0.7971 0.117 Uiso 1 1 calc R
C25 C 0.49118(18) 0.67231(19) 0.72671(16) 0.0418(6) Uani 1 1 d .
C26 C 0.46592(18) 0.67853(18) 0.65503(16) 0.0393(6) Uani 1 1 d .
H26 H 0.4118 0.6436 0.6405 0.047 Uiso 1 1 calc R
N1 N 0.35576(13) 0.55240(13) 0.87471(12) 0.0334(5) Uani 1 1 d .
N2 N 0.40161(14) 0.62591(13) 0.83869(13) 0.0368(5) Uani 1 1 d .
N3 N 0.41226(16) 0.53101(15) 0.77927(15) 0.0466(6) Uani 1 1 d .
N4 N 0.4433(2) 0.77897(19) 0.43395(17) 0.0571(7) Uani 1 1 d .
N5 N 0.45178(18) 0.78020(19) 0.51280(16) 0.0552(7) Uani 1 1 d .
N6 N 0.51329(15) 0.71979(15) 0.46375(13) 0.0387(5) Uani 1 1 d .
O1 O 0.6667 0.3333 0.49218(16) 0.0283(6) Uani 1 3 d S
O2 O 0.58291(14) 0.35058(15) 0.64204(11) 0.0482(5) Uani 1 1 d .
O3 O 0.50717(12) 0.33915(12) 0.54142(11) 0.0387(4) Uani 1 1 d .
O4 O 0.67273(13) 0.49571(12) 0.48802(12) 0.0452(5) Uani 1 1 d .
O5 O 0.76942(15) 0.59887(17) 0.42559(15) 0.0606(6) Uani 1 1 d .
Zn1 Zn 0.6667 0.3333 0.60008(2) 0.02906(12) Uani 1 3 d S
Zn2 Zn 0.739513(16) 0.447280(16) 0.465174(15) 0.02929(9) 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
O3 C1 O2 125.9(3) . .
O3 C1 C2 118.9(2) . .
O2 C1 C2 115.3(2) . .
C7 C2 C3 119.2(3) . .
C7 C2 C1 122.1(3) . .
C3 C2 C1 118.7(3) . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 119.8(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.5(3) . .
C6 C5 N3 121.1(3) . .
C4 C5 N3 118.2(3) . .
C5 C6 C7 119.0(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 120.7(3) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 N3 107.9(2) . .
N1 C9 C8 127.0(3) . .
N3 C9 C8 125.1(3) . .
N2 C10 N3 109.8(2) . .
N2 C10 C25 126.3(3) . .
N3 C10 C25 123.9(2) . .
O5 C11 O4 124.3(3) . .
O5 C11 C12 119.7(3) . .
O4 C11 C12 116.1(3) . .
C13 C12 C17 118.6(3) . .
C13 C12 C11 119.6(3) . .
C17 C12 C11 121.8(3) . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.8(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.9(3) . .
C14 C15 N6 119.7(3) . .
C16 C15 N6 119.4(3) . .
C15 C16 C17 118.6(3) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C12 C17 C16 121.5(3) . .
C12 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 N6 110.1(3) . .
N4 C19 C18 125.6(3) . .
N6 C19 C18 124.3(3) . .
N5 C20 N6 110.9(3) . .
N5 C20 C21 125.9(3) . .
N6 C20 C21 123.1(3) . .
C22 C21 C26 119.3(3) . .
C22 C21 C20 119.2(3) . .
C26 C21 C20 121.4(3) . .
C23 C22 C21 120.2(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.8(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 119.5(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 119.5(3) . .
C24 C25 C10 119.0(3) . .
C26 C25 C10 121.4(3) . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C9 N1 N2 110.1(2) . .
C9 N1 Zn2 133.8(2) . 6_565
N2 N1 Zn2 116.13(16) . 6_565
C10 N2 N1 106.2(2) . .
C9 N3 C10 106.0(2) . .
C9 N3 C5 124.8(3) . .
C10 N3 C5 128.4(3) . .
C19 N4 N5 107.0(3) . .
C20 N5 N4 107.3(3) . .
C20 N6 C19 104.7(2) . .
C20 N6 C15 126.8(2) . .
C19 N6 C15 128.4(2) . .
Zn1 O1 Zn2 104.05(8) . 4_665
Zn1 O1 Zn2 104.05(8) . .
Zn2 O1 Zn2 114.31(6) 4_665 .
Zn1 O1 Zn2 104.05(8) . 2_655
Zn2 O1 Zn2 114.31(6) 4_665 2_655
Zn2 O1 Zn2 114.31(6) . 2_655
C1 O2 Zn1 127.97(18) . .
C1 O3 Zn2 126.86(18) . 2_655
C11 O4 Zn2 109.38(19) . .
O1 Zn1 O2 112.55(6) . 2_655
O1 Zn1 O2 112.55(6) . 4_665
O2 Zn1 O2 106.22(7) 2_655 4_665
O1 Zn1 O2 112.55(6) . .
O2 Zn1 O2 106.22(7) 2_655 .
O2 Zn1 O2 106.22(7) 4_665 .
O1 Zn1 Zn2 38.655(7) . 4_665
O2 Zn1 Zn2 78.47(6) 2_655 4_665
O2 Zn1 Zn2 107.40(7) 4_665 4_665
O2 Zn1 Zn2 143.07(7) . 4_665
O1 Zn1 Zn2 38.655(7) . 2_655
O2 Zn1 Zn2 107.40(7) 2_655 2_655
O2 Zn1 Zn2 143.07(7) 4_665 2_655
O2 Zn1 Zn2 78.47(6) . 2_655
Zn2 Zn1 Zn2 65.496(12) 4_665 2_655
O1 Zn1 Zn2 38.655(7) . .
O2 Zn1 Zn2 143.07(7) 2_655 .
O2 Zn1 Zn2 78.47(6) 4_665 .
O2 Zn1 Zn2 107.40(7) . .
Zn2 Zn1 Zn2 65.496(12) 4_665 .
Zn2 Zn1 Zn2 65.496(12) 2_655 .
O4 Zn2 O1 101.84(7) . .
O4 Zn2 N1 134.52(9) . 6_664
O1 Zn2 N1 106.80(9) . 6_664
O4 Zn2 O3 106.98(8) . 4_665
O1 Zn2 O3 107.09(8) . 4_665
N1 Zn2 O3 97.51(9) 6_664 4_665
O4 Zn2 Zn1 90.17(6) . .
O1 Zn2 Zn1 37.30(8) . .
N1 Zn2 Zn1 133.11(6) 6_664 .
O3 Zn2 Zn1 77.06(6) 4_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.254(4) .
C1 O2 1.274(4) .
C1 C2 1.507(4) .
C2 C7 1.384(4) .
C2 C3 1.389(5) .
C3 C4 1.376(5) .
C3 H3 0.9500 .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.378(5) .
C5 N3 1.443(4) .
C6 C7 1.403(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.487(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.307(3) .
C9 N3 1.372(4) .
C10 N2 1.306(4) .
C10 N3 1.391(4) .
C10 C25 1.486(4) .
C11 O5 1.237(4) .
C11 O4 1.278(4) .
C11 C12 1.520(4) .
C12 C13 1.395(4) .
C12 C17 1.396(4) .
C13 C14 1.401(4) .
C13 H13 0.9500 .
C14 C15 1.382(4) .
C14 H14 0.9500 .
C15 C16 1.396(4) .
C15 N6 1.446(4) .
C16 C17 1.398(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.488(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N4 1.322(4) .
C19 N6 1.386(4) .
C20 N5 1.308(4) .
C20 N6 1.377(4) .
C20 C21 1.485(4) .
C21 C22 1.382(5) .
C21 C26 1.400(4) .
C22 C23 1.380(6) .
C22 H22 0.9500 .
C23 C24 1.396(6) .
C23 H23 0.9500 .
C24 C25 1.388(5) .
C24 H24 0.9500 .
C25 C26 1.393(4) .
C26 H26 0.9500 .
N1 N2 1.394(3) .
N1 Zn2 2.025(2) 6_565
N4 N5 1.414(4) .
O1 Zn1 1.923(3) .
O1 Zn2 1.9823(7) 4_665
O1 Zn2 1.9823(7) .
O1 Zn2 1.9823(7) 2_655
O2 Zn1 1.950(2) .
O3 Zn2 2.0542(18) 2_655
O4 Zn2 1.970(2) .
Zn1 O2 1.950(2) 2_655
Zn1 O2 1.950(2) 4_665
Zn1 Zn2 3.0787(4) 4_665
Zn1 Zn2 3.0787(4) 2_655
Zn1 Zn2 3.0787(4) .
Zn2 N1 2.025(2) 6_664
Zn2 O3 2.0542(18) 4_665
