#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:49:21 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347734.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_4347734
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 Co N3 O4'
_chemical_formula_sum            'C17 H11 Co N3 O4'
_chemical_formula_weight         380.22
_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                 99.797(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6446(8)
_cell_length_b                   13.9646(11)
_cell_length_c                   21.3349(19)
_cell_measurement_reflns_used    8466
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.90
_cell_volume                     3125.1(4)
_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      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26261
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.425
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0569
_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)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3914
_reflns_number_total             5903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00530_si_005.cif
_cod_data_source_block           compound_2Co
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347734
_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   0.891
_shelx_estimated_absorpt_t_max   0.925
_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 0.6115(4) 0.8982(3) 0.60247(18) 0.0406(9) Uani 1 1 d . .
C2 C 0.6443(4) 0.8514(3) 0.66725(19) 0.0451(10) Uani 1 1 d . .
C3 C 0.7219(5) 0.7694(4) 0.6806(2) 0.0619(15) Uani 1 1 d . .
H3 H 0.7613 0.7447 0.6478 0.074 Uiso 1 1 calc R U
C4 C 0.7438(5) 0.7228(4) 0.7390(2) 0.0604(14) Uani 1 1 d . .
H4 H 0.7927 0.6666 0.7456 0.073 Uiso 1 1 calc R U
C5 C 0.6939(4) 0.7608(3) 0.78307(19) 0.0454(11) Uani 1 1 d . .
C6 C 0.6193(4) 0.8444(3) 0.77139(18) 0.0445(10) Uani 1 1 d . .
H6 H 0.5845 0.8711 0.8051 0.053 Uiso 1 1 calc R U
C7 C 0.5948(4) 0.8894(3) 0.71227(18) 0.0451(10) Uani 1 1 d . .
H7 H 0.5444 0.9450 0.7056 0.054 Uiso 1 1 calc R U
C8 C 0.3125(3) 0.6225(3) 0.95937(17) 0.0318(8) Uani 1 1 d . .
C9 C 0.1997(4) 0.6889(3) 0.9283(2) 0.0404(9) Uani 1 1 d . .
C10 C 0.2234(4) 0.7750(3) 0.9032(2) 0.0509(11) Uani 1 1 d . .
H10 H 0.3080 0.7952 0.9045 0.061 Uiso 1 1 calc R U
C11 C 0.1175(4) 0.8371(3) 0.8740(3) 0.0591(14) Uani 1 1 d . .
H11 H 0.1373 0.8977 0.8590 0.071 Uiso 1 1 calc R U
C12 C -0.0113(4) 0.8108(3) 0.8673(2) 0.0560(13) Uani 1 1 d . .
H12 H -0.0773 0.8507 0.8474 0.067 Uiso 1 1 calc R U
C13 C -0.0349(4) 0.7217(3) 0.89215(19) 0.0418(10) Uani 1 1 d . .
C14 C 0.0704(4) 0.6627(3) 0.92242(18) 0.0372(9) Uani 1 1 d . .
H14 H 0.0512 0.6032 0.9392 0.045 Uiso 1 1 calc R U
C15 C 0.8306(4) 0.6907(3) 0.88972(18) 0.0398(9) Uani 1 1 d . .
C16 C 0.6156(4) 0.6701(3) 0.86164(18) 0.0395(9) Uani 1 1 d . .
C17 C 0.4711(4) 0.6719(4) 0.8248(2) 0.0535(12) Uani 1 1 d . .
H17A H 0.4213 0.6249 0.8434 0.080 Uiso 1 1 calc R U
H17B H 0.4694 0.6568 0.7803 0.080 Uiso 1 1 calc R U
H17C H 0.4352 0.7351 0.8284 0.080 Uiso 1 1 calc R U
N1 N 0.6699(3) 0.6270(2) 0.91680(13) 0.0317(7) Uani 1 1 d . .
N2 N 0.8061(3) 0.6413(2) 0.93538(14) 0.0338(7) Uani 1 1 d . .
N3 N 0.7125(3) 0.7111(3) 0.84313(15) 0.0418(8) Uani 1 1 d . .
O1 O 0.5303(3) 0.9652(2) 0.59063(12) 0.0429(7) Uani 1 1 d . .
O2 O 0.6653(3) 0.8661(2) 0.56334(12) 0.0453(7) Uani 1 1 d . .
O3 O 0.4244(2) 0.64395(18) 0.95749(13) 0.0377(6) Uani 1 1 d . .
O4 O 0.2842(2) 0.54713(16) 0.98646(11) 0.0316(6) Uani 1 1 d . .
Co1 Co 0.59070(4) 0.56153(3) 0.98008(2) 0.02171(13) 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'
Co Co 0.3494 0.9721 '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
O2 C1 O1 122.4(3) . .
O2 C1 C2 114.6(4) . .
O1 C1 C2 122.9(4) . .
C7 C2 C3 119.0(4) . .
C7 C2 C1 116.2(4) . .
C3 C2 C1 124.8(4) . .
C4 C3 C2 124.3(4) . .
C4 C3 H3 117.9 . .
C2 C3 H3 117.9 . .
C5 C4 C3 116.2(4) . .
C5 C4 H4 121.9 . .
C3 C4 H4 121.9 . .
C4 C5 C6 120.5(3) . .
C4 C5 N3 116.4(4) . .
C6 C5 N3 123.0(4) . .
C7 C6 C5 123.1(4) . .
C7 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C2 C7 C6 116.9(4) . .
C2 C7 H7 121.6 . .
C6 C7 H7 121.6 . .
O3 C8 O4 121.6(3) . .
O3 C8 C9 121.0(3) . .
O4 C8 C9 117.4(3) . .
C10 C9 C14 116.1(3) . .
C10 C9 C8 120.6(4) . .
C14 C9 C8 123.3(3) . .
C9 C10 C11 120.5(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 123.6(4) . .
C12 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C13 C12 C11 115.6(3) . .
C13 C12 H12 122.2 . .
C11 C12 H12 122.2 . .
C12 C13 C14 120.1(4) . .
C12 C13 C15 118.8(3) . 1_455
C14 C13 C15 121.1(3) . 1_455
C9 C14 C13 124.1(3) . .
C9 C14 H14 117.9 . .
C13 C14 H14 117.9 . .
N2 C15 C13 117.2(3) . 1_655
N2 C15 N3 111.0(3) . .
C13 C15 N3 131.7(3) 1_655 .
N3 C16 N1 102.4(3) . .
N3 C16 C17 126.1(3) . .
N1 C16 C17 131.5(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 115.7(3) . .
C16 N1 Co1 129.8(3) . .
N2 N1 Co1 114.05(19) . .
C15 N2 N1 101.1(3) . .
C16 N3 C5 119.1(3) . .
C16 N3 C15 109.7(3) . .
C5 N3 C15 131.1(3) . .
C1 O1 Co1 149.9(3) . 2_656
C1 O2 Co1 105.0(3) . 4_575
C8 O3 Co1 129.8(2) . .
C8 O4 Co1 125.6(2) . 3_667
N1 Co1 O4 104.86(11) . 3_667
N1 Co1 O2 102.56(13) . 4_576
O4 Co1 O2 86.08(11) 3_667 4_576
N1 Co1 O3 91.78(11) . .
O4 Co1 O3 162.20(10) 3_667 .
O2 Co1 O3 96.57(12) 4_576 .
N1 Co1 O1 94.71(12) . 2_646
O4 Co1 O1 93.10(10) 3_667 2_646
O2 Co1 O1 162.34(12) 4_576 2_646
O3 Co1 O1 79.05(11) . 2_646
N1 Co1 Co1 153.91(9) . 3_667
O4 Co1 Co1 83.24(7) 3_667 3_667
O2 Co1 Co1 102.71(9) 4_576 3_667
O3 Co1 Co1 79.01(7) . 3_667
O1 Co1 Co1 59.73(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 O2 1.179(5) .
C1 O1 1.269(5) .
C1 C2 1.516(5) .
C2 C7 1.287(6) .
C2 C3 1.412(6) .
C3 C4 1.390(6) .
C3 H3 0.9400 .
C4 C5 1.272(6) .
C4 H4 0.9400 .
C5 C6 1.410(5) .
C5 N3 1.441(4) .
C6 C7 1.393(5) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 O3 1.235(4) .
C8 O4 1.262(4) .
C8 C9 1.572(5) .
C9 C10 1.358(5) .
C9 C14 1.409(5) .
C10 C11 1.474(6) .
C10 H10 0.9400 .
C11 C12 1.403(6) .
C11 H11 0.9400 .
C12 C13 1.392(6) .
C12 H12 0.9400 .
C13 C14 1.452(5) .
C13 C15 1.488(6) 1_455
C14 H14 0.9400 .
C15 N2 1.256(5) .
C15 C13 1.488(6) 1_655
C15 N3 1.491(5) .
C16 N3 1.298(5) .
C16 N1 1.360(5) .
C16 C17 1.604(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
N1 N2 1.451(4) .
N1 Co1 1.939(3) .
O1 Co1 2.254(2) 2_656
O2 Co1 2.080(3) 4_575
O3 Co1 2.098(2) .
O4 Co1 2.064(2) 3_667
Co1 O4 2.064(2) 3_667
Co1 O2 2.080(3) 4_576
Co1 O1 2.254(2) 2_646
Co1 Co1 2.8218(9) 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
O2 C1 C2 C7 174.8(4) . .
O1 C1 C2 C7 -6.8(7) . .
O2 C1 C2 C3 -6.5(7) . .
O1 C1 C2 C3 171.9(5) . .
C7 C2 C3 C4 3.6(9) . .
C1 C2 C3 C4 -175.0(5) . .
C2 C3 C4 C5 -3.2(9) . .
C3 C4 C5 C6 1.0(8) . .
C3 C4 C5 N3 177.9(5) . .
C4 C5 C6 C7 0.7(8) . .
N3 C5 C6 C7 -176.0(4) . .
C3 C2 C7 C6 -1.7(7) . .
C1 C2 C7 C6 177.1(4) . .
C5 C6 C7 C2 -0.3(7) . .
O3 C8 C9 C10 -5.4(6) . .
O4 C8 C9 C10 174.3(4) . .
O3 C8 C9 C14 172.3(4) . .
O4 C8 C9 C14 -8.1(6) . .
C14 C9 C10 C11 2.1(7) . .
C8 C9 C10 C11 180.0(4) . .
C9 C10 C11 C12 -3.2(9) . .
C10 C11 C12 C13 2.0(8) . .
C11 C12 C13 C14 -0.1(7) . .
C11 C12 C13 C15 177.1(4) . 1_455
C10 C9 C14 C13 -0.3(7) . .
C8 C9 C14 C13 -178.1(4) . .
C12 C13 C14 C9 -0.8(7) . .
C15 C13 C14 C9 -177.9(4) 1_455 .
N3 C16 N1 N2 0.8(5) . .
C17 C16 N1 N2 179.7(4) . .
N3 C16 N1 Co1 172.7(3) . .
C17 C16 N1 Co1 -8.4(7) . .
C13 C15 N2 N1 179.1(4) 1_655 .
N3 C15 N2 N1 1.8(4) . .
C16 N1 N2 C15 -1.7(4) . .
Co1 N1 N2 C15 -174.9(3) . .
N1 C16 N3 C5 176.6(4) . .
C17 C16 N3 C5 -2.4(7) . .
N1 C16 N3 C15 0.3(4) . .
C17 C16 N3 C15 -178.7(4) . .
C4 C5 N3 C16 -110.8(5) . .
C6 C5 N3 C16 66.0(6) . .
C4 C5 N3 C15 64.6(7) . .
C6 C5 N3 C15 -118.7(5) . .
N2 C15 N3 C16 -1.5(5) . .
C13 C15 N3 C16 -178.4(4) 1_655 .
N2 C15 N3 C5 -177.2(4) . .
C13 C15 N3 C5 5.9(8) 1_655 .
O2 C1 O1 Co1 8.3(9) . 2_656
C2 C1 O1 Co1 -169.9(4) . 2_656
O1 C1 O2 Co1 -2.2(5) . 4_575
C2 C1 O2 Co1 176.2(3) . 4_575
O4 C8 O3 Co1 11.9(5) . .
C9 C8 O3 Co1 -168.4(3) . .
O3 C8 O4 Co1 -9.4(5) . 3_667
C9 C8 O4 Co1 170.9(2) . 3_667
