#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:48:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347732.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_4347732
loop_
_publ_author_name
'Kobalz, K.'
'Kobalz, M.'
'Möllmer, J'
'Junghans, U.'
'Lange, M.'
'Bergmann, J.'
'Dietrich, S.'
'Wecks, M.'
'Gläser, R'
'Krautscheid, H.'
_publ_section_title
;
 Bis(carboxyphenyl)-1,2,4-triazole Based Metal-Organic Frameworks: Impact
 of Metal Ion Substitution on Adsorption Performance.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6938
_journal_page_last               6948
_journal_paper_doi               10.1021/acs.inorgchem.6b00530
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C17 H11 N3 O4 Zn'
_chemical_formula_sum            'C17 H11 N3 O4 Zn'
_chemical_formula_weight         386.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.060(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8378(7)
_cell_length_b                   13.1095(15)
_cell_length_c                   22.4628(18)
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      1.95
_cell_volume                     2957.8(5)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14021
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.836
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.8376
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0183(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3960
_reflns_number_total             5789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00530_si_006.cif
_cod_data_source_block           compound_2Zn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347732
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.786
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6008(4) 0.9118(3) 0.61077(16) 0.0544(9) Uani 1 1 d . .
C2 C 0.6368(3) 0.8705(3) 0.67779(15) 0.0546(9) Uani 1 1 d . .
C3 C 0.7133(4) 0.7814(3) 0.69709(18) 0.0627(10) Uani 1 1 d . .
H3 H 0.7466 0.7485 0.6685 0.075 Uiso 1 1 calc R U
C4 C 0.7404(4) 0.7415(3) 0.75781(18) 0.0621(10) Uani 1 1 d . .
H4 H 0.7923 0.6813 0.7711 0.075 Uiso 1 1 calc R U
C5 C 0.6913(3) 0.7898(3) 0.79868(16) 0.0505(8) Uani 1 1 d . .
C6 C 0.6170(4) 0.8778(3) 0.78118(18) 0.0623(10) Uani 1 1 d . .
H6 H 0.5859 0.9107 0.8106 0.075 Uiso 1 1 calc R U
C7 C 0.5880(4) 0.9181(3) 0.72042(18) 0.0662(11) Uani 1 1 d . .
H7 H 0.5351 0.9779 0.7076 0.079 Uiso 1 1 calc R U
C8 C 0.3072(3) 0.6281(3) 0.96608(17) 0.0510(8) Uani 1 1 d . .
C9 C 0.1964(3) 0.7043(3) 0.94040(17) 0.0547(9) Uani 1 1 d . .
C10 C 0.2185(4) 0.7982(3) 0.9173(2) 0.0642(10) Uani 1 1 d . .
H10 H 0.3052 0.8148 0.9193 0.077 Uiso 1 1 calc R U
C11 C 0.1165(4) 0.8675(3) 0.8917(2) 0.0723(12) Uani 1 1 d . .
H11 H 0.1332 0.9316 0.8764 0.087 Uiso 1 1 calc R U
C12 C -0.0106(4) 0.8436(3) 0.8884(2) 0.0645(10) Uani 1 1 d . .
H12 H -0.0809 0.8915 0.8709 0.077 Uiso 1 1 calc R U
C13 C -0.0359(3) 0.7489(3) 0.91085(17) 0.0521(8) Uani 1 1 d . .
C14 C 0.0685(3) 0.6790(3) 0.93684(17) 0.0514(8) Uani 1 1 d . .
H14 H 0.0524 0.6146 0.9520 0.062 Uiso 1 1 calc R U
C15 C 0.8327(3) 0.7214(3) 0.90941(16) 0.0489(8) Uani 1 1 d . .
C16 C 0.6165(3) 0.7037(3) 0.87766(15) 0.0470(8) Uani 1 1 d . .
C17 C 0.4710(3) 0.7083(4) 0.83781(18) 0.0665(11) Uani 1 1 d . .
H17A H 0.4395 0.7786 0.8366 0.100 Uiso 1 1 calc R U
H17B H 0.4226 0.6639 0.8567 0.100 Uiso 1 1 calc R U
H17C H 0.4555 0.6854 0.7941 0.100 Uiso 1 1 calc R U
N1 N 0.6727(3) 0.6617(2) 0.93485(13) 0.0506(7) Uani 1 1 d . .
N2 N 0.8102(3) 0.6728(2) 0.95515(13) 0.0522(7) Uani 1 1 d . .
N3 N 0.7129(3) 0.7446(2) 0.86017(13) 0.0498(7) Uani 1 1 d . .
O1 O 0.5202(3) 0.9841(2) 0.59465(11) 0.0632(7) Uani 1 1 d . .
O2 O 0.6559(3) 0.8709(2) 0.57630(12) 0.0659(7) Uani 1 1 d . .
O3 O 0.4196(2) 0.6551(2) 0.96740(12) 0.0562(6) Uani 1 1 d . .
O4 O 0.2797(2) 0.5429(2) 0.98459(14) 0.0590(7) Uani 1 1 d . .
Zn1 Zn 0.59089(3) 0.57435(3) 0.98431(2) 0.04382(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
O1 C1 O2 125.9(3) . .
O1 C1 C2 117.0(4) . .
O2 C1 C2 117.1(3) . .
C7 C2 C3 119.3(3) . .
C7 C2 C1 120.0(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 120.0(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 121.7(3) . .
C6 C5 N3 119.1(3) . .
C4 C5 N3 119.1(3) . .
C5 C6 C7 119.5(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 119.9(4) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O3 C8 O4 125.8(3) . .
O3 C8 C9 116.8(3) . .
O4 C8 C9 117.4(3) . .
C10 C9 C14 119.6(3) . .
C10 C9 C8 120.5(3) . .
C14 C9 C8 119.8(3) . .
C11 C10 C9 121.1(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 119.8(4) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.5(3) . .
C14 C13 C15 118.4(3) . 1_455
C12 C13 C15 122.1(3) . 1_455
C9 C14 C13 119.7(3) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N2 C15 N3 109.7(3) . .
N2 C15 C13 124.9(3) . 1_655
N3 C15 C13 125.3(3) . 1_655
N1 C16 N3 108.9(3) . .
N1 C16 C17 126.7(3) . .
N3 C16 C17 124.4(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 N1 N2 108.7(3) . .
C16 N1 Zn1 129.5(2) . .
N2 N1 Zn1 121.1(2) . .
C15 N2 N1 106.7(3) . .
C16 N3 C15 106.0(3) . .
C16 N3 C5 125.1(3) . .
C15 N3 C5 128.4(3) . .
C1 O1 Zn1 142.4(3) . 2_656
C1 O2 Zn1 114.1(2) . 4_575
C8 O3 Zn1 131.5(3) . .
C8 O4 Zn1 124.5(2) . 3_667
N1 Zn1 O4 103.34(11) . 3_667
N1 Zn1 O3 99.20(11) . .
O4 Zn1 O3 157.22(11) 3_667 .
N1 Zn1 O2 107.51(12) . 4_576
O4 Zn1 O2 89.24(12) 3_667 4_576
O3 Zn1 O2 87.14(11) . 4_576
N1 Zn1 O1 94.95(11) . 2_646
O4 Zn1 O1 88.10(11) 3_667 2_646
O3 Zn1 O1 86.68(11) . 2_646
O2 Zn1 O1 157.39(12) 4_576 2_646
N1 Zn1 Zn1 161.75(8) . 3_667
O4 Zn1 Zn1 81.85(8) 3_667 3_667
O3 Zn1 Zn1 75.66(8) . 3_667
O2 Zn1 Zn1 89.89(9) 4_576 3_667
O1 Zn1 Zn1 67.51(8) 2_646 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.247(5) .
C1 O2 1.261(5) .
C1 C2 1.507(5) .
C2 C7 1.402(6) .
C2 C3 1.403(6) .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.376(5) .
C4 H4 0.9500 .
C5 C6 1.377(5) .
C5 N3 1.439(4) .
C6 C7 1.385(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O3 1.258(4) .
C8 O4 1.267(5) .
C8 C9 1.500(5) .
C9 C10 1.390(6) .
C9 C14 1.398(5) .
C10 C11 1.379(6) .
C10 H10 0.9500 .
C11 C12 1.387(6) .
C11 H11 0.9500 .
C12 C13 1.405(5) .
C12 H12 0.9500 .
C13 C14 1.402(5) .
C13 C15 1.457(5) 1_455
C14 H14 0.9500 .
C15 N2 1.308(5) .
C15 N3 1.387(4) .
C15 C13 1.457(5) 1_655
C16 N1 1.318(4) .
C16 N3 1.357(4) .
C16 C17 1.494(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
N1 N2 1.392(4) .
N1 Zn1 2.018(3) .
O1 Zn1 2.095(2) 2_656
O2 Zn1 2.047(2) 4_575
O3 Zn1 2.045(2) .
O4 Zn1 2.020(3) 3_667
Zn1 O4 2.020(3) 3_667
Zn1 O2 2.047(2) 4_576
Zn1 O1 2.095(2) 2_646
Zn1 Zn1 3.0367(8) 3_667
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_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -4.7(6) . .
O2 C1 C2 C7 174.6(4) . .
O1 C1 C2 C3 172.0(4) . .
O2 C1 C2 C3 -8.8(5) . .
C7 C2 C3 C4 -0.2(6) . .
C1 C2 C3 C4 -176.9(4) . .
C2 C3 C4 C5 0.2(6) . .
C3 C4 C5 C6 -0.8(6) . .
C3 C4 C5 N3 176.3(4) . .
C4 C5 C6 C7 1.5(6) . .
N3 C5 C6 C7 -175.6(4) . .
C5 C6 C7 C2 -1.5(7) . .
C3 C2 C7 C6 0.9(6) . .
C1 C2 C7 C6 177.6(4) . .
O3 C8 C9 C10 2.2(5) . .
O4 C8 C9 C10 -178.0(4) . .
O3 C8 C9 C14 179.2(3) . .
O4 C8 C9 C14 -0.9(5) . .
C14 C9 C10 C11 0.9(7) . .
C8 C9 C10 C11 177.9(4) . .
C9 C10 C11 C12 -0.4(7) . .
C10 C11 C12 C13 -0.2(7) . .
C11 C12 C13 C14 0.3(6) . .
C11 C12 C13 C15 178.8(4) . 1_455
C10 C9 C14 C13 -0.8(6) . .
C8 C9 C14 C13 -177.9(3) . .
C12 C13 C14 C9 0.2(6) . .
C15 C13 C14 C9 -178.4(3) 1_455 .
N3 C16 N1 N2 -1.5(4) . .
C17 C16 N1 N2 179.4(4) . .
N3 C16 N1 Zn1 -172.1(2) . .
C17 C16 N1 Zn1 8.8(6) . .
N3 C15 N2 N1 1.4(4) . .
C13 C15 N2 N1 -179.9(4) 1_655 .
C16 N1 N2 C15 0.0(4) . .
Zn1 N1 N2 C15 171.5(3) . .
N1 C16 N3 C15 2.3(4) . .
C17 C16 N3 C15 -178.5(4) . .
N1 C16 N3 C5 174.8(3) . .
C17 C16 N3 C5 -6.1(6) . .
N2 C15 N3 C16 -2.3(4) . .
C13 C15 N3 C16 179.0(4) 1_655 .
N2 C15 N3 C5 -174.4(3) . .
C13 C15 N3 C5 6.9(6) 1_655 .
C6 C5 N3 C16 65.4(5) . .
C4 C5 N3 C16 -111.7(4) . .
C6 C5 N3 C15 -123.8(4) . .
C4 C5 N3 C15 59.0(5) . .
O2 C1 O1 Zn1 7.7(7) . 2_656
C2 C1 O1 Zn1 -173.2(3) . 2_656
O1 C1 O2 Zn1 -4.8(5) . 4_575
C2 C1 O2 Zn1 176.0(2) . 4_575
O4 C8 O3 Zn1 10.9(6) . .
C9 C8 O3 Zn1 -169.3(2) . .
O3 C8 O4 Zn1 -4.1(5) . 3_667
C9 C8 O4 Zn1 176.1(2) . 3_667
