#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017770.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_7017770
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, 8(C3 H7 N O)'
_chemical_formula_sum            'C102 H110 N26 O21 Zn4'
_chemical_formula_weight         2297.64
_chemical_name_common            '[Zn4O{(Metrz-pba)2mPh}3]-8DMF'
_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                   18.9863(11)
_cell_length_b                   18.9863(11)
_cell_length_c                   18.0965(10)
_cell_measurement_reflns_used    15207
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.65
_cell_volume                     5649.4(6)
_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      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS-I'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14932
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0457
_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)+(0.0823P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                4844
_reflns_number_total             5986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11431j.txt
_cod_data_source_block           1-8DMF
_cod_original_sg_symbol_Hall     P3-2c
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               7017770
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 0.5320(3) 0.3638(4) 0.6051(4) 0.0416(13) Uani 1 1 d .
C2 C 0.5028(3) 0.4112(3) 0.6496(4) 0.0428(13) Uani 1 1 d .
C3 C 0.5371(4) 0.4399(5) 0.7192(5) 0.072(2) Uani 1 1 d .
H3 H 0.5778 0.4300 0.7373 0.087 Uiso 1 1 calc R
C4 C 0.5104(5) 0.4833(6) 0.7615(6) 0.081(3) Uani 1 1 d .
H4 H 0.5329 0.5033 0.8084 0.097 Uiso 1 1 calc R
C5 C 0.4495(4) 0.4967(4) 0.7331(4) 0.0522(16) Uani 1 1 d .
C6 C 0.4166(4) 0.4694(4) 0.6660(4) 0.0542(17) Uani 1 1 d .
H6 H 0.3760 0.4796 0.6482 0.065 Uiso 1 1 calc R
C7 C 0.4425(4) 0.4260(4) 0.6232(4) 0.0505(15) Uani 1 1 d .
H7 H 0.4195 0.4067 0.5764 0.061 Uiso 1 1 calc R
C8 C 0.3350(5) 0.4136(4) 0.8631(6) 0.074(3) Uani 1 1 d .
H8A H 0.2880 0.3974 0.8946 0.111 Uiso 1 1 calc R
H8B H 0.3754 0.4064 0.8896 0.111 Uiso 1 1 calc R
H8C H 0.3187 0.3803 0.8189 0.111 Uiso 1 1 calc R
C9 C 0.3702(3) 0.5002(3) 0.8423(4) 0.0464(14) Uani 1 1 d .
C10 C 0.4410(3) 0.6174(3) 0.7854(4) 0.0425(13) Uani 1 1 d .
C11 C 0.7112(4) 0.5711(4) 0.4597(4) 0.0508(15) Uani 1 1 d .
C12 C 0.6586(3) 0.6119(3) 0.4608(4) 0.0448(14) Uani 1 1 d .
C13 C 0.6875(4) 0.6884(4) 0.4340(5) 0.065(2) Uani 1 1 d .
H13 H 0.7400 0.7166 0.4136 0.078 Uiso 1 1 calc R
C14 C 0.6410(4) 0.7250(4) 0.4362(5) 0.065(2) Uani 1 1 d .
H14 H 0.6617 0.7776 0.4169 0.078 Uiso 1 1 calc R
C15 C 0.5641(3) 0.6850(4) 0.4666(4) 0.0447(13) Uani 1 1 d .
C16 C 0.5328(4) 0.6075(4) 0.4913(4) 0.0525(17) Uani 1 1 d .
H16 H 0.4794 0.5791 0.5098 0.063 Uiso 1 1 calc R
C17 C 0.5794(4) 0.5704(4) 0.4893(4) 0.0515(16) Uani 1 1 d .
H17 H 0.5579 0.5170 0.5071 0.062 Uiso 1 1 calc R
C18 C 0.4852(6) 0.7290(6) 0.3369(5) 0.076(2) Uani 1 1 d .
H18A H 0.4522 0.7452 0.3086 0.115 Uiso 1 1 calc R
H18B H 0.4643 0.6712 0.3304 0.115 Uiso 1 1 calc R
H18C H 0.5410 0.7590 0.3197 0.115 Uiso 1 1 calc R
C19 C 0.4820(4) 0.7467(4) 0.4165(4) 0.0552(17) Uani 1 1 d .
C20 C 0.4965(4) 0.7500(4) 0.5359(4) 0.0508(15) Uani 1 1 d .
C21 C 0.5239(4) 0.7428(4) 0.6111(4) 0.0493(15) Uani 1 1 d .
C22 C 0.6038(5) 0.7948(6) 0.6321(5) 0.087(3) Uani 1 1 d .
H22 H 0.6410 0.8322 0.5980 0.104 Uiso 1 1 calc R
C23 C 0.6286(5) 0.7916(8) 0.7031(7) 0.118(5) Uani 1 1 d .
H23 H 0.6823 0.8281 0.7178 0.142 Uiso 1 1 calc R
C24 C 0.5752(5) 0.7355(6) 0.7522(5) 0.086(3) Uani 1 1 d .
H24 H 0.5927 0.7349 0.8007 0.103 Uiso 1 1 calc R
C25 C 0.4972(3) 0.6803(4) 0.7326(4) 0.0454(14) Uani 1 1 d .
C26 C 0.4716(4) 0.6848(4) 0.6610(4) 0.0477(15) Uani 1 1 d .
H26 H 0.4179 0.6479 0.6465 0.057 Uiso 1 1 calc R
N1 N 0.3609(3) 0.5552(3) 0.8772(3) 0.0391(10) Uani 1 1 d .
N2 N 0.4062(3) 0.6294(3) 0.8422(3) 0.0425(11) Uani 1 1 d .
N3 N 0.4191(3) 0.5364(3) 0.7824(3) 0.0495(13) Uani 1 1 d .
N4 N 0.4436(4) 0.7821(4) 0.4438(4) 0.0689(18) Uani 1 1 d .
N5 N 0.4534(4) 0.7847(4) 0.5213(4) 0.0671(16) Uani 1 1 d .
N6 N 0.5170(3) 0.7256(3) 0.4716(3) 0.0457(12) Uani 1 1 d .
O1 O 0.6667 0.3333 0.4921(4) 0.0306(12) Uani 1 3 d S
O2 O 0.5809(3) 0.3480(3) 0.6401(3) 0.0568(12) Uani 1 1 d .
O3 O 0.5076(2) 0.3438(2) 0.5412(3) 0.0444(9) Uani 1 1 d .
O4 O 0.6795(2) 0.5008(2) 0.4883(3) 0.0519(11) Uani 1 1 d .
O5 O 0.7795(3) 0.6073(3) 0.4311(3) 0.0703(15) Uani 1 1 d .
Zn1 Zn 0.6667 0.3333 0.59782(6) 0.0328(2) Uani 1 3 d S
Zn2 Zn 0.74289(3) 0.44777(3) 0.46496(4) 0.03408(16) 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 126.7(5) . .
O3 C1 C2 119.5(5) . .
O2 C1 C2 113.8(6) . .
C7 C2 C3 120.0(6) . .
C7 C2 C1 121.5(6) . .
C3 C2 C1 118.5(5) . .
C4 C3 C2 119.3(7) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 118.9(8) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 121.9(6) . .
C6 C5 N3 121.5(6) . .
C4 C5 N3 116.4(7) . .
C5 C6 C7 119.8(6) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 120.0(7) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
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 108.2(5) . .
N1 C9 C8 126.7(6) . .
N3 C9 C8 125.1(5) . .
N2 C10 N3 109.3(5) . .
N2 C10 C25 126.2(5) . .
N3 C10 C25 124.5(5) . .
O5 C11 O4 124.7(6) . .
O5 C11 C12 119.3(6) . .
O4 C11 C12 116.0(6) . .
C13 C12 C17 118.5(5) . .
C13 C12 C11 121.1(5) . .
C17 C12 C11 120.3(5) . .
C12 C13 C14 120.9(6) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C15 120.5(6) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 119.7(5) . .
C16 C15 N6 120.4(5) . .
C14 C15 N6 119.9(5) . .
C15 C16 C17 120.0(6) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.3(5) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
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 110.6(7) . .
N4 C19 C18 125.2(7) . .
N6 C19 C18 124.1(6) . .
N5 C20 N6 110.6(6) . .
N5 C20 C21 124.5(6) . .
N6 C20 C21 124.8(5) . .
C26 C21 C22 118.9(7) . .
C26 C21 C20 121.6(6) . .
C22 C21 C20 119.6(6) . .
C23 C22 C21 119.9(7) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.2(8) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 121.6(9) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 118.1(6) . .
C24 C25 C10 121.1(7) . .
C26 C25 C10 120.8(5) . .
C21 C26 C25 121.1(6) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C9 N1 N2 109.1(5) . .
C9 N1 Zn2 133.9(4) . 6_565
N2 N1 Zn2 117.0(3) . 6_565
C10 N2 N1 107.2(5) . .
C9 N3 C10 106.2(5) . .
C9 N3 C5 124.7(5) . .
C10 N3 C5 128.5(5) . .
C19 N4 N5 107.1(6) . .
C20 N5 N4 106.7(6) . .
C19 N6 C20 104.9(5) . .
C19 N6 C15 129.2(6) . .
C20 N6 C15 125.9(6) . .
Zn1 O1 Zn2 104.39(18) . 4_665
Zn1 O1 Zn2 104.39(18) . .
Zn2 O1 Zn2 114.04(14) 4_665 .
Zn1 O1 Zn2 104.39(18) . 2_655
Zn2 O1 Zn2 114.04(14) 4_665 2_655
Zn2 O1 Zn2 114.04(14) . 2_655
C1 O2 Zn1 126.8(4) . .
C1 O3 Zn2 126.1(3) . 2_655
C11 O4 Zn2 111.3(4) . .
O1 Zn1 O2 113.24(16) . 2_655
O1 Zn1 O2 113.24(16) . 4_665
O2 Zn1 O2 105.45(18) 2_655 4_665
O1 Zn1 O2 113.24(16) . .
O2 Zn1 O2 105.45(18) 2_655 .
O2 Zn1 O2 105.45(18) 4_665 .
O1 Zn1 Zn2 38.553(17) . 4_665
O2 Zn1 Zn2 78.34(16) 2_655 4_665
O2 Zn1 Zn2 109.85(15) 4_665 4_665
O2 Zn1 Zn2 142.03(16) . 4_665
O1 Zn1 Zn2 38.553(17) . 2_655
O2 Zn1 Zn2 109.85(15) 2_655 2_655
O2 Zn1 Zn2 142.03(16) 4_665 2_655
O2 Zn1 Zn2 78.34(16) . 2_655
Zn2 Zn1 Zn2 65.33(3) 4_665 2_655
O1 Zn1 Zn2 38.553(17) . .
O2 Zn1 Zn2 142.03(16) 2_655 .
O2 Zn1 Zn2 78.34(16) 4_665 .
O2 Zn1 Zn2 109.85(15) . .
Zn2 Zn1 Zn2 65.33(3) 4_665 .
Zn2 Zn1 Zn2 65.33(3) 2_655 .
O4 Zn2 O1 102.17(14) . .
O4 Zn2 N1 135.3(2) . 6_664
O1 Zn2 N1 106.57(19) . 6_664
O4 Zn2 O3 105.45(17) . 4_665
O1 Zn2 O3 106.95(18) . 4_665
N1 Zn2 O3 98.04(19) 6_664 4_665
O4 Zn2 Zn1 90.10(14) . .
O1 Zn2 Zn1 37.06(18) . .
N1 Zn2 Zn1 132.58(13) 6_664 .
O3 Zn2 Zn1 76.82(12) 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 1.234(8) .
C1 O2 1.278(7) .
C1 C2 1.504(8) .
C2 C7 1.393(8) .
C2 C3 1.397(10) .
C3 C4 1.393(10) .
C3 H3 0.9400 .
C4 C5 1.400(10) .
C4 H4 0.9400 .
C5 C6 1.344(10) .
C5 N3 1.460(8) .
C6 C7 1.389(9) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C9 1.481(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 N1 1.305(7) .
C9 N3 1.368(9) .
C10 N2 1.301(8) .
C10 N3 1.379(7) .
C10 C25 1.485(9) .
C11 O5 1.238(8) .
C11 O4 1.267(8) .
C11 C12 1.539(8) .
C12 C13 1.360(9) .
C12 C17 1.401(9) .
C13 C14 1.369(9) .
C13 H13 0.9400 .
C14 C15 1.380(9) .
C14 H14 0.9400 .
C15 C16 1.359(8) .
C15 N6 1.446(7) .
C16 C17 1.380(8) .
C16 H16 0.9400 .
C17 H17 0.9400 .
C18 C19 1.488(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 N4 1.310(9) .
C19 N6 1.365(9) .
C20 N5 1.308(8) .
C20 N6 1.377(9) .
C20 C21 1.489(10) .
C21 C26 1.385(9) .
C21 C22 1.386(10) .
C22 C23 1.381(14) .
C22 H22 0.9400 .
C23 C24 1.369(12) .
C23 H23 0.9400 .
C24 C25 1.365(10) .
C24 H24 0.9400 .
C25 C26 1.402(9) .
C26 H26 0.9400 .
N1 N2 1.384(7) .
N1 Zn2 2.003(5) 6_565
N4 N5 1.413(9) .
O1 Zn1 1.913(6) .
O1 Zn2 1.9780(17) 4_665
O1 Zn2 1.9780(17) .
O1 Zn2 1.9780(17) 2_655
O2 Zn1 1.941(4) .
O3 Zn2 2.064(4) 2_655
O4 Zn2 1.962(4) .
Zn1 O2 1.941(4) 2_655
Zn1 O2 1.941(4) 4_665
Zn1 Zn2 3.0743(11) 4_665
Zn1 Zn2 3.0743(11) 2_655
Zn1 Zn2 3.0743(11) .
Zn2 N1 2.003(5) 6_664
Zn2 O3 2.064(4) 4_665
