#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:30:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347232.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_4347232
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         'C26 H22 Cu2 N6 O8'
_chemical_formula_sum            'C26 H22 Cu2 N6 O8'
_chemical_formula_weight         673.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8770(17)
_cell_length_b                   12.579(2)
_cell_length_c                   14.114(2)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.62
_cell_volume                     1814.4(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      180(2)
_diffrn_measured_fraction_theta_full 0.643
_diffrn_measured_fraction_theta_max 0.643
_diffrn_measurement_device_type  'STOE IPDS-2T'
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4975
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7927
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0674
_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)+(0.1331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                1594
_reflns_number_total             2293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        1814.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347232
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1173(6) 0.3976(5) 0.4014(5) 0.0211(13) Uani 1 1 d .
C2 C 0.1897(6) 0.3298(5) 0.3516(5) 0.0236(14) Uani 1 1 d .
C3 C 0.1220(9) 0.2606(6) 0.2737(5) 0.0226(16) Uani 1 1 d .
H3 H 0.0291 0.2603 0.2495 0.027 Uiso 1 1 calc R
C4 C 0.1891(6) 0.1921(6) 0.2314(5) 0.0230(13) Uani 1 1 d .
C5 C 0.3260(6) 0.1942(6) 0.2660(5) 0.0241(13) Uani 1 1 d .
H5 H 0.3730 0.1479 0.2376 0.029 Uiso 1 1 calc R
C6 C 0.3919(8) 0.2637(6) 0.3413(5) 0.0213(14) Uani 1 1 d .
C7 C 0.3268(6) 0.3336(6) 0.3847(5) 0.0239(14) Uani 1 1 d .
H7 H 0.3742 0.3825 0.4353 0.029 Uiso 1 1 calc R
C8 C 0.1171(6) 0.1198(6) 0.1477(5) 0.0221(13) Uani 1 1 d .
C9 C 0.6097(7) 0.3533(7) 0.3907(5) 0.0252(16) Uani 1 1 d .
H9 H 0.5771 0.4238 0.3771 0.030 Uiso 1 1 calc R
C10 C 0.6179(7) 0.1812(7) 0.4063(6) 0.0286(16) Uani 1 1 d .
C11 C 0.5816(8) 0.0718(7) 0.4107(9) 0.051(2) Uani 1 1 d .
H11A H 0.4985 0.0589 0.3546 0.061 Uiso 1 1 calc R
H11B H 0.5641 0.0610 0.4744 0.061 Uiso 1 1 calc R
C12 C 0.6794(14) -0.0111(10) 0.4050(13) 0.088(4) Uani 1 1 d .
H12A H 0.6851 -0.0100 0.3365 0.105 Uiso 1 1 calc R
H12B H 0.7666 0.0079 0.4534 0.105 Uiso 1 1 calc R
C13 C 0.6464(13) -0.1205(8) 0.4275(10) 0.072(3) Uani 1 1 d .
H13A H 0.6388 -0.1222 0.4947 0.107 Uiso 1 1 calc R
H13B H 0.7154 -0.1695 0.4254 0.107 Uiso 1 1 calc R
H13C H 0.5630 -0.1421 0.3771 0.107 Uiso 1 1 calc R
N1 N 0.7320(6) 0.3288(5) 0.4234(4) 0.0219(12) Uani 1 1 d .
N2 N 0.7399(6) 0.2198(7) 0.4331(5) 0.0295(13) Uani 1 1 d .
N3 N 0.5338(7) 0.2661(6) 0.3783(5) 0.0258(13) Uani 1 1 d .
O1 O 0.1753(4) 0.4794(4) 0.4461(4) 0.0278(11) Uani 1 1 d .
O2 O 0.0055(5) 0.3669(4) 0.3962(4) 0.0287(11) Uani 1 1 d .
O3 O 0.1756(5) 0.0353(4) 0.1389(4) 0.0288(11) Uani 1 1 d .
O4 O 0.0047(4) 0.1477(4) 0.0919(4) 0.0272(10) Uani 1 1 d .
Cu1 Cu 0.10074(7) 0.56804(6) 0.52934(6) 0.0189(3) 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
O2 C1 O1 126.2(6) . .
O2 C1 C2 117.0(6) . .
O1 C1 C2 116.7(5) . .
C3 C2 C7 119.7(6) . .
C3 C2 C1 120.5(6) . .
C7 C2 C1 119.8(6) . .
C6 C7 C2 118.3(6) . .
C5 C6 C7 122.1(7) . .
C5 C6 N3 120.1(6) . .
C7 C6 N3 117.8(6) . .
C6 C5 C4 119.6(6) . .
C3 C4 C5 119.4(6) . .
C3 C4 C8 120.7(6) . .
C5 C4 C8 119.9(6) . .
C4 C3 C2 120.8(7) . .
O4 C8 O3 125.8(6) . .
O4 C8 C4 117.6(6) . .
O3 C8 C4 116.5(6) . .
N1 C9 N3 111.3(7) . .
N2 C10 N3 107.2(8) . .
N2 C10 C11 126.5(8) . .
N3 C10 C11 126.2(7) . .
C10 C11 C12 116.7(8) . .
C13 C12 C11 113.7(10) . .
O3 Cu1 O4 167.3(2) 4_566 2
O3 Cu1 O1 87.2(2) 4_566 .
O4 Cu1 O1 90.3(2) 2 .
O3 Cu1 O2 90.9(2) 4_566 3_566
O4 Cu1 O2 88.8(2) 2 3_566
O1 Cu1 O2 167.3(2) . 3_566
O3 Cu1 N1 94.4(2) 4_566 3_666
O4 Cu1 N1 98.2(2) 2 3_666
O1 Cu1 N1 92.8(2) . 3_666
O2 Cu1 N1 99.9(2) 3_566 3_666
O3 Cu1 Cu1 83.99(14) 4_566 3_566
O4 Cu1 Cu1 83.41(14) 2 3_566
O1 Cu1 Cu1 85.11(14) . 3_566
O2 Cu1 Cu1 82.20(14) 3_566 3_566
N1 Cu1 Cu1 177.41(17) 3_666 3_566
C9 N1 N2 107.2(6) . .
C9 N1 Cu1 129.0(5) . 3_666
N2 N1 Cu1 123.6(4) . 3_666
C10 N2 N1 108.1(6) . .
C9 N3 C10 106.1(7) . .
C9 N3 C6 126.4(7) . .
C10 N3 C6 127.5(7) . .
C1 O1 Cu1 121.4(4) . .
C1 O2 Cu1 124.8(4) . 3_566
C8 O3 Cu1 123.0(4) . 4_565
C8 O4 Cu1 123.6(4) . 2_545
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(8) .
C1 O1 1.258(8) .
C1 C2 1.489(9) .
C2 C3 1.398(10) .
C2 C7 1.403(9) .
C7 C6 1.395(10) .
C6 C5 1.373(10) .
C6 N3 1.451(11) .
C5 C4 1.399(9) .
C4 C3 1.389(10) .
C4 C8 1.484(9) .
C8 O4 1.257(8) .
C8 O3 1.266(8) .
C9 N1 1.287(10) .
C9 N3 1.348(10) .
C10 N2 1.340(10) .
C10 N3 1.374(11) .
C10 C11 1.439(11) .
C11 C12 1.511(15) .
C12 C13 1.483(16) .
Cu1 O3 1.970(5) 4_566
Cu1 O4 1.975(5) 2
Cu1 O1 1.983(5) .
Cu1 O2 1.985(5) 3_566
Cu1 N1 2.147(6) 3_666
Cu1 Cu1 2.6788(15) 3_566
N1 N2 1.378(8) .
N1 Cu1 2.147(6) 3_666
O2 Cu1 1.985(5) 3_566
O3 Cu1 1.970(5) 4_565
O4 Cu1 1.975(5) 2_545
