#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:30:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347239.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_4347239
loop_
_publ_author_name
'Kobalz, Merten'
'Lincke, Jörg'
'Kobalz, Karolin'
'Erhart, Oliver'
'Bergmann, Jens'
'Lässig, Daniel'
'Lange, Marcus'
'Möllmer, Jens'
'Gläser, Roger'
'Staudt, Reiner'
'Krautscheid, Harald'
_publ_section_title
;
 Paddle Wheel Based Triazolyl Isophthalate MOFs: Impact of Linker
 Modification on Crystal Structure and Gas Sorption Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3030
_journal_page_last               3039
_journal_paper_doi               10.1021/acs.inorgchem.5b02921
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C28 H26 Cu2 N6 O8'
_chemical_formula_sum            'C28 H26 Cu2 N6 O8'
_chemical_formula_weight         701.63
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3344(15)
_cell_length_b                   13.6545(14)
_cell_length_c                   20.0416(17)
_cell_measurement_reflns_used    17425
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.03
_cell_volume                     3649.1(6)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'omega 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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22952
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0370
_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)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2611
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_9
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               4347239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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 0.3884(2) 0.7007(2) 0.69451(18) 0.0150(6) Uani 1 1 d .
C2 C 0.3152(2) 0.6370(2) 0.65745(17) 0.0167(7) Uani 1 1 d .
C3 C 0.2509(2) 0.5734(2) 0.69106(17) 0.0182(6) Uani 1 1 d .
H3 H 0.2559 0.5668 0.7376 0.022 Uiso 1 1 calc R
C4 C 0.1792(2) 0.5196(2) 0.65625(17) 0.0172(7) Uani 1 1 d .
C5 C 0.1719(2) 0.5288(2) 0.58770(17) 0.0175(7) Uani 1 1 d .
H5 H 0.1239 0.4924 0.5640 0.021 Uiso 1 1 calc R
C6 C 0.2358(2) 0.5921(2) 0.55414(17) 0.0167(7) Uani 1 1 d .
C7 C 0.3075(2) 0.6466(2) 0.58857(17) 0.0161(6) Uani 1 1 d .
H7 H 0.3503 0.6894 0.5654 0.019 Uiso 1 1 calc R
C8 C 0.1092(2) 0.4521(2) 0.69249(18) 0.0175(7) Uani 1 1 d .
C9 C 0.1436(2) 0.6474(2) 0.45170(18) 0.0203(7) Uani 1 1 d .
C10 C 0.2929(2) 0.5858(2) 0.43444(18) 0.0195(7) Uani 1 1 d .
C11 C 0.0489(3) 0.6775(3) 0.4850(2) 0.0319(9) Uani 1 1 d .
H11A H 0.0204 0.6207 0.5080 0.038 Uiso 1 1 calc R
H11B H 0.0008 0.6982 0.4508 0.038 Uiso 1 1 calc R
C12 C 0.0619(4) 0.7598(4) 0.5348(3) 0.0591(15) Uani 1 1 d .
H12A H 0.0900 0.8166 0.5125 0.089 Uiso 1 1 calc R
H12B H 0.1067 0.7389 0.5702 0.089 Uiso 1 1 calc R
H12C H -0.0028 0.7768 0.5537 0.089 Uiso 1 1 calc R
C13 C 0.3878(3) 0.5333(3) 0.4472(2) 0.0316(9) Uani 1 1 d .
H13A H 0.4317 0.5757 0.4737 0.038 Uiso 1 1 calc R
H13B H 0.3732 0.4750 0.4740 0.038 Uiso 1 1 calc R
C14 C 0.4394(6) 0.5043(7) 0.3900(3) 0.100(3) Uani 1 1 d .
H14A H 0.4534 0.5612 0.3626 0.150 Uiso 1 1 calc R
H14B H 0.3986 0.4584 0.3649 0.150 Uiso 1 1 calc R
H14C H 0.5019 0.4731 0.4026 0.150 Uiso 1 1 calc R
N1 N 0.1631(2) 0.6532(2) 0.38773(15) 0.0194(6) Uani 1 1 d .
N2 N 0.2585(2) 0.6128(2) 0.37655(15) 0.0215(6) Uani 1 1 d .
N3 N 0.2243(2) 0.60634(19) 0.48351(15) 0.0181(6) Uani 1 1 d .
O1 O 0.46322(17) 0.73018(16) 0.66207(12) 0.0199(5) Uani 1 1 d .
O2 O 0.36790(17) 0.72144(17) 0.75392(12) 0.0213(5) Uani 1 1 d .
O3 O 0.02991(17) 0.42783(17) 0.66191(13) 0.0224(5) Uani 1 1 d .
O4 O 0.13428(17) 0.42431(17) 0.74949(12) 0.0226(5) Uani 1 1 d .
Cu1 Cu 0.56185(2) 0.82588(2) 0.696034(18) 0.01105(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'
Cu Cu 0.3201 1.2651 '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'
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 126.3(3) . .
O2 C1 C2 117.3(3) . .
O1 C1 C2 116.4(3) . .
C7 C2 C3 119.6(3) . .
C7 C2 C1 118.9(3) . .
C3 C2 C1 121.4(3) . .
C4 C3 C2 120.6(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 C8 119.6(3) . .
C3 C4 C8 120.6(3) . .
C4 C5 C6 119.7(3) . .
C5 C6 C7 120.9(3) . .
C5 C6 N3 119.7(3) . .
C7 C6 N3 119.3(3) . .
C2 C7 C6 119.4(3) . .
O4 C8 O3 125.9(3) . .
O4 C8 C4 117.6(3) . .
O3 C8 C4 116.5(3) . .
N1 C9 N3 108.9(3) . .
N1 C9 C11 126.3(3) . .
N3 C9 C11 124.8(3) . .
N2 C10 N3 110.2(3) . .
N2 C10 C13 126.5(3) . .
N3 C10 C13 123.1(3) . .
C9 C11 C12 113.9(4) . .
C14 C13 C10 114.7(4) . .
C9 N1 N2 108.2(3) . .
C9 N1 Cu1 129.8(2) . 3_466
N2 N1 Cu1 119.4(2) . 3_466
C10 N2 N1 106.8(3) . .
C9 N3 C10 105.9(3) . .
C9 N3 C6 126.7(3) . .
C10 N3 C6 127.4(3) . .
C1 O1 Cu1 124.2(2) . .
C1 O2 Cu1 122.7(2) . 4_656
C8 O3 Cu1 122.3(2) . 7_655
C8 O4 Cu1 125.4(2) . 6_557
O1 Cu1 O3 86.24(10) . 7_665
O1 Cu1 O2 90.75(10) . 4_656
O3 Cu1 O2 167.51(10) 7_665 4_656
O1 Cu1 O4 164.30(10) . 6_667
O3 Cu1 O4 90.84(11) 7_665 6_667
O2 Cu1 O4 88.79(10) 4_656 6_667
O1 Cu1 N1 103.57(11) . 3_566
O3 Cu1 N1 91.41(10) 7_665 3_566
O2 Cu1 N1 101.08(10) 4_656 3_566
O4 Cu1 N1 91.91(10) 6_667 3_566
O1 Cu1 Cu1 82.55(7) . 4_656
O3 Cu1 Cu1 84.25(7) 7_665 4_656
O2 Cu1 Cu1 83.34(7) 4_656 4_656
O4 Cu1 Cu1 81.81(7) 6_667 4_656
N1 Cu1 Cu1 172.29(8) 3_566 4_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.254(4) .
C1 O1 1.257(4) .
C1 C2 1.504(4) .
C2 C7 1.390(5) .
C2 C3 1.394(5) .
C3 C4 1.393(5) .
C4 C5 1.383(5) .
C4 C8 1.500(4) .
C5 C6 1.387(5) .
C6 C7 1.394(5) .
C6 N3 1.437(4) .
C8 O4 1.249(4) .
C8 O3 1.266(4) .
C9 N1 1.311(5) .
C9 N3 1.371(4) .
C9 C11 1.485(5) .
C10 N2 1.301(5) .
C10 N3 1.373(5) .
C10 C13 1.476(5) .
C11 C12 1.513(7) .
C13 C14 1.394(7) .
N1 N2 1.404(4) .
N1 Cu1 2.173(3) 3_466
O1 Cu1 1.975(2) .
O2 Cu1 1.979(2) 4_656
O3 Cu1 1.976(2) 7_655
O4 Cu1 1.983(2) 6_557
Cu1 O3 1.976(2) 7_665
Cu1 O2 1.979(2) 4_656
Cu1 O4 1.983(2) 6_667
Cu1 N1 2.173(3) 3_566
Cu1 Cu1 2.7202(7) 4_656
