#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:30:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347234.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_4347234
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         'C24 H18 Cu2 N6 O8'
_chemical_formula_sum            'C24 H18 Cu2 N6 O8'
_chemical_formula_weight         645.52
_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                   13.4593(10)
_cell_length_b                   13.2047(12)
_cell_length_c                   20.1844(19)
_cell_measurement_reflns_used    15570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.38
_cell_volume                     3587.3(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-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19328
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.7247
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0395
_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)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3037
_reflns_number_total             4288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_6
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               4347234
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3912(2) 0.7118(2) 0.69192(12) 0.0232(5) Uani 1 1 d . . .
C2 C 0.3157(2) 0.6501(2) 0.65469(12) 0.0230(5) Uani 1 1 d . . .
C3 C 0.2487(2) 0.5890(2) 0.68843(12) 0.0260(5) Uani 1 1 d . . .
H3 H 0.2539 0.5819 0.7341 0.031 Uiso 1 1 calc R . .
C4 C 0.1742(2) 0.5385(2) 0.65442(12) 0.0246(6) Uani 1 1 d . . .
C5 C 0.1660(2) 0.5481(2) 0.58582(13) 0.0291(6) Uani 1 1 d . . .
H5 H 0.1156 0.5151 0.5628 0.035 Uiso 1 1 calc R . .
C6 C 0.2344(2) 0.6079(2) 0.55263(12) 0.0282(6) Uani 1 1 d . B .
C7 C 0.3094(2) 0.6584(2) 0.58557(12) 0.0267(5) Uani 1 1 d . . .
H7 H 0.3550 0.6974 0.5622 0.032 Uiso 1 1 calc R . .
C8 C 0.1040(2) 0.4691(2) 0.69036(12) 0.0231(5) Uani 1 1 d . . .
C9 C 0.1461(2) 0.6525(3) 0.44754(13) 0.0307(6) Uani 1 1 d . . .
H9 H 0.0870 0.6744 0.4666 0.037 Uiso 1 1 calc R . .
C10 C 0.2937(3) 0.5918(3) 0.43434(15) 0.0412(8) Uani 1 1 d . B .
C11 C 0.3924(4) 0.5449(5) 0.4484(2) 0.0719(16) Uani 1 1 d . . .
H11A H 0.3850 0.4965 0.4842 0.086 Uiso 1 1 calc R A 1
H11B H 0.4378 0.5973 0.4632 0.086 Uiso 1 1 calc R A 1
C12A C 0.4370(9) 0.4924(10) 0.3899(5) 0.086(2) Uiso 0.633(15) 1 d P B 1
H12A H 0.4503 0.5409 0.3557 0.129 Uiso 0.633(15) 1 calc PR B 1
H12B H 0.3914 0.4423 0.3737 0.129 Uiso 0.633(15) 1 calc PR B 1
H12C H 0.4979 0.4602 0.4029 0.129 Uiso 0.633(15) 1 calc PR B 1
C12B C 0.4099(16) 0.4434(17) 0.4079(9) 0.086(2) Uiso 0.367(15) 1 d P B 2
H12D H 0.4759 0.4189 0.4162 0.129 Uiso 0.367(15) 1 calc PR B 2
H12E H 0.4020 0.4566 0.3614 0.129 Uiso 0.367(15) 1 calc PR B 2
H12F H 0.3624 0.3934 0.4217 0.129 Uiso 0.367(15) 1 calc PR B 2
N1 N 0.16442(19) 0.6507(2) 0.38398(11) 0.0291(5) Uani 1 1 d . . .
N2 N 0.2584(2) 0.6107(3) 0.37540(12) 0.0417(7) Uani 1 1 d . . .
N3 N 0.22604(19) 0.6179(2) 0.48156(11) 0.0302(5) Uani 1 1 d . . .
O1 O 0.46519(16) 0.74270(17) 0.65990(9) 0.0299(5) Uani 1 1 d . . .
O2 O 0.37211(16) 0.72996(17) 0.75179(9) 0.0318(5) Uani 1 1 d . . .
O3 O 0.02466(17) 0.44659(17) 0.66225(10) 0.0312(5) Uani 1 1 d . . .
O4 O 0.13269(16) 0.43853(17) 0.74657(9) 0.0322(5) Uani 1 1 d . . .
Cu1 Cu 0.56211(2) 0.83849(2) 0.697460(13) 0.01754(11) 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'
Cu Cu 0.3201 1.2651 '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 126.5(2) . .
O1 C1 C2 117.1(2) . .
O2 C1 C2 116.4(2) . .
C3 C2 C7 119.6(2) . .
C3 C2 C1 120.6(2) . .
C7 C2 C1 119.7(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.3(2) . .
C3 C4 C8 120.6(2) . .
C5 C4 C8 119.0(2) . .
C6 C5 C4 118.6(3) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C7 C6 C5 121.9(2) . .
C7 C6 N3 119.3(2) . .
C5 C6 N3 118.8(2) . .
C6 C7 C2 119.1(2) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
O3 C8 O4 126.5(2) . .
O3 C8 C4 117.7(2) . .
O4 C8 C4 115.8(2) . .
N1 C9 N3 110.0(3) . .
N1 C9 H9 125.0 . .
N3 C9 H9 125.0 . .
N2 C10 N3 110.2(3) . .
N2 C10 C11 125.2(3) . .
N3 C10 C11 124.6(3) . .
C10 C11 C12A 113.6(5) . .
C10 C11 C12B 112.6(8) . .
C12A C11 C12B 30.9(7) . .
C10 C11 H11A 108.8 . .
C12A C11 H11A 108.8 . .
C12B C11 H11A 80.9 . .
C10 C11 H11B 108.8 . .
C12A C11 H11B 108.8 . .
C12B C11 H11B 131.9 . .
H11A C11 H11B 107.7 . .
C11 C12A H12A 109.5 . .
C11 C12A H12B 109.5 . .
C11 C12A H12C 109.5 . .
C11 C12B H12D 109.5 . .
C11 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C9 N1 N2 107.6(2) . .
C9 N1 Cu1 129.0(2) . 3_466
N2 N1 Cu1 121.08(17) . 3_466
C10 N2 N1 107.0(3) . .
C9 N3 C10 105.2(2) . .
C9 N3 C6 126.5(3) . .
C10 N3 C6 128.3(3) . .
C1 O1 Cu1 122.42(17) . .
C1 O2 Cu1 123.07(18) . 4_656
C8 O3 Cu1 121.01(18) . 7_655
C8 O4 Cu1 125.33(18) . 6_557
O1 Cu1 O2 91.76(10) . 4_656
O1 Cu1 O3 86.21(10) . 7_665
O2 Cu1 O3 167.72(9) 4_656 7_665
O1 Cu1 O4 164.97(9) . 6_667
O2 Cu1 O4 88.46(10) 4_656 6_667
O3 Cu1 O4 90.39(10) 7_665 6_667
O1 Cu1 N1 99.95(9) . 3_566
O2 Cu1 N1 99.10(9) 4_656 3_566
O3 Cu1 N1 93.18(9) 7_665 3_566
O4 Cu1 N1 94.85(9) 6_667 3_566
O1 Cu1 Cu1 83.81(6) . 4_656
O2 Cu1 Cu1 82.53(6) 4_656 4_656
O3 Cu1 Cu1 85.21(6) 7_665 4_656
O4 Cu1 Cu1 81.31(6) 6_667 4_656
N1 Cu1 Cu1 175.81(7) 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 O1 1.255(3) .
C1 O2 1.259(3) .
C1 C2 1.504(3) .
C2 C3 1.388(4) .
C2 C7 1.402(3) .
C3 C4 1.387(4) .
C3 H3 0.9300 .
C4 C5 1.395(3) .
C4 C8 1.503(4) .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C6 N3 1.445(3) .
C7 H7 0.9300 .
C8 O3 1.245(3) .
C8 O4 1.264(3) .
C9 N1 1.307(3) .
C9 N3 1.356(4) .
C9 H9 0.9300 .
C10 N2 1.305(4) .
C10 N3 1.363(4) .
C10 C11 1.492(5) .
C11 C12A 1.494(10) .
C11 C12B 1.587(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12A H12A 0.9600 .
C12A H12B 0.9600 .
C12A H12C 0.9600 .
C12B H12D 0.9600 .
C12B H12E 0.9600 .
C12B H12F 0.9600 .
N1 N2 1.382(4) .
N1 Cu1 2.149(2) 3_466
O1 Cu1 1.969(2) .
O2 Cu1 1.971(2) 4_656
O3 Cu1 1.977(2) 7_655
O4 Cu1 1.981(2) 6_557
Cu1 O2 1.971(2) 4_656
Cu1 O3 1.977(2) 7_665
Cu1 O4 1.981(2) 6_667
Cu1 N1 2.149(2) 3_566
Cu1 Cu1 2.7008(6) 4_656
