#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:30:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347235.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_4347235
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                   13.4006(11)
_cell_length_b                   13.3794(8)
_cell_length_c                   20.2814(12)
_cell_measurement_reflns_used    14146
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.52
_cell_volume                     3636.3(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-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7199
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0872P)²+0.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                2857
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_7Cu
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               4347235
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 0.38905(19) 0.7100(2) 0.69351(11) 0.0199(5) Uani 1 1 d .
C2 C 0.31427(19) 0.6474(2) 0.65519(12) 0.0221(6) Uani 1 1 d .
C3 C 0.24693(18) 0.5866(2) 0.68860(12) 0.0222(6) Uani 1 1 d .
H3 H 0.2507 0.5808 0.7347 0.027 Uiso 1 1 calc R
C4 C 0.17411(18) 0.5342(2) 0.65400(12) 0.0209(5) Uani 1 1 d .
C5 C 0.16830(19) 0.5431(2) 0.58518(12) 0.0243(6) Uani 1 1 d .
H5 H 0.1192 0.5081 0.5614 0.029 Uiso 1 1 calc R
C6 C 0.23598(19) 0.6041(2) 0.55274(12) 0.0230(6) Uani 1 1 d .
C7 C 0.30957(19) 0.6564(2) 0.58673(13) 0.0252(6) Uani 1 1 d .
H7 H 0.3553 0.6971 0.5640 0.030 Uiso 1 1 calc R
C8 C 0.10335(18) 0.46516(19) 0.68986(11) 0.0180(5) Uani 1 1 d .
C9 C 0.1495(2) 0.6542(2) 0.44801(12) 0.0240(6) Uani 1 1 d .
C10 C 0.2957(2) 0.5849(3) 0.43511(13) 0.0331(7) Uani 1 1 d .
C11 C 0.0591(2) 0.6977(4) 0.47878(16) 0.0496(10) Uani 1 1 d .
H11A H 0.0295 0.7460 0.4489 0.074 Uiso 1 1 calc R
H11B H 0.0773 0.7307 0.5197 0.074 Uiso 1 1 calc R
H11C H 0.0114 0.6450 0.4879 0.074 Uiso 1 1 calc R
C12 C 0.3933(3) 0.5366(4) 0.45081(18) 0.0644(13) Uani 1 1 d .
H12A H 0.4106 0.4897 0.4161 0.097 Uiso 1 1 calc R
H12B H 0.3881 0.5012 0.4924 0.097 Uiso 1 1 calc R
H12C H 0.4447 0.5874 0.4541 0.097 Uiso 1 1 calc R
N1 N 0.16776(16) 0.64888(18) 0.38443(10) 0.0235(5) Uani 1 1 d .
N2 N 0.26125(17) 0.6040(2) 0.37591(11) 0.0331(6) Uani 1 1 d .
N3 N 0.22818(15) 0.61434(19) 0.48185(10) 0.0235(5) Uani 1 1 d .
O1 O 0.46870(14) 0.73187(16) 0.66430(9) 0.0272(4) Uani 1 1 d .
O2 O 0.36389(13) 0.73493(15) 0.75082(9) 0.0256(4) Uani 1 1 d .
O3 O 0.02817(14) 0.43517(16) 0.65809(9) 0.0268(4) Uani 1 1 d .
O4 O 0.12606(13) 0.44252(15) 0.74794(9) 0.0260(4) Uani 1 1 d .
Cu1 Cu 0.563441(19) 0.83557(2) 0.696876(13) 0.01396(14) 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 127.1(2) . .
O2 C1 C2 116.3(2) . .
O1 C1 C2 116.6(2) . .
C3 C2 C7 120.4(2) . .
C3 C2 C1 120.1(2) . .
C7 C2 C1 119.4(2) . .
C2 C3 C4 120.3(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.8(2) . .
C3 C4 C8 120.4(2) . .
C5 C4 C8 119.7(2) . .
C6 C5 C4 119.1(2) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 121.6(2) . .
C5 C6 N3 118.7(2) . .
C7 C6 N3 119.7(2) . .
C6 C7 C2 118.8(2) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O4 C8 O3 126.7(2) . .
O4 C8 C4 116.6(2) . .
O3 C8 C4 116.7(2) . .
N1 C9 N3 109.1(2) . .
N1 C9 C11 125.9(2) . .
N3 C9 C11 124.9(2) . .
N2 C10 N3 110.2(2) . .
N2 C10 C12 126.0(3) . .
N3 C10 C12 123.8(3) . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 N1 N2 108.1(2) . .
C9 N1 Cu1 128.29(18) . 3_466
N2 N1 Cu1 121.57(16) . 3_466
C10 N2 N1 106.6(2) . .
C9 N3 C10 105.9(2) . .
C9 N3 C6 126.2(2) . .
C10 N3 C6 127.8(2) . .
C1 O1 Cu1 123.20(17) . .
C1 O2 Cu1 123.17(16) . 4_656
C8 O3 Cu1 120.50(16) . 7_655
C8 O4 Cu1 126.61(17) . 6_557
O2 Cu1 O3 169.13(7) 4_656 7_665
O2 Cu1 O1 91.01(9) 4_656 .
O3 Cu1 O1 86.66(9) 7_665 .
O2 Cu1 O4 88.87(9) 4_656 6_667
O3 Cu1 O4 90.05(9) 7_665 6_667
O1 Cu1 O4 161.84(7) . 6_667
O2 Cu1 N1 98.98(8) 4_656 3_566
O3 Cu1 N1 91.89(8) 7_665 3_566
O1 Cu1 N1 103.00(8) . 3_566
O4 Cu1 N1 94.94(8) 6_667 3_566
O2 Cu1 Cu1 83.31(5) 4_656 4_656
O3 Cu1 Cu1 85.85(5) 7_665 4_656
O1 Cu1 Cu1 82.28(5) . 4_656
O4 Cu1 Cu1 79.67(5) 6_667 4_656
N1 Cu1 Cu1 174.14(6) 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 1.255(3) .
C1 O1 1.255(3) .
C1 C2 1.519(3) .
C2 C3 1.391(4) .
C2 C7 1.395(4) .
C3 C4 1.392(3) .
C3 H3 0.9400 .
C4 C5 1.403(3) .
C4 C8 1.510(3) .
C5 C6 1.386(4) .
C5 H5 0.9400 .
C6 C7 1.392(4) .
C6 N3 1.448(3) .
C7 H7 0.9400 .
C8 O4 1.254(3) .
C8 O3 1.261(3) .
C9 N1 1.315(3) .
C9 N3 1.367(3) .
C9 C11 1.481(4) .
C10 N2 1.311(3) .
C10 N3 1.368(4) .
C10 C12 1.494(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
N1 N2 1.400(3) .
N1 Cu1 2.172(2) 3_466
O1 Cu1 1.9933(18) .
O2 Cu1 1.9715(18) 4_656
O3 Cu1 1.9753(18) 7_655
O4 Cu1 2.0010(18) 6_557
Cu1 O2 1.9715(18) 4_656
Cu1 O3 1.9753(18) 7_665
Cu1 O4 2.0010(18) 6_667
Cu1 N1 2.172(2) 3_566
Cu1 Cu1 2.7449(5) 4_656
