#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:30:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347230.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_4347230
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         'C20 H10 Cu2 N6 O8'
_chemical_formula_sum            'C20 H10 Cu2 N6 O8'
_chemical_formula_weight         589.42
_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                 110.304(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.968(2)
_cell_length_b                   12.2031(14)
_cell_length_c                   14.366(2)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.25
_cell_volume                     1803.3(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      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0517
_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)+(0.0790P)²P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1880
_reflns_number_total             2772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347230
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.1210(4) 0.3909(4) 0.4102(3) 0.0428(11) Uani 1 1 d . .
C2 C 0.1964(5) 0.3194(4) 0.3620(3) 0.0445(11) Uani 1 1 d . .
C3 C 0.1285(4) 0.2490(4) 0.2841(3) 0.0433(11) Uani 1 1 d . .
H3 H 0.0361 0.2486 0.2599 0.052 Uiso 1 1 calc R U
C4 C 0.1963(4) 0.1797(4) 0.2419(3) 0.0437(11) Uani 1 1 d . .
C5 C 0.3320(5) 0.1794(4) 0.2781(4) 0.0502(12) Uani 1 1 d . .
H5 H 0.3786 0.1298 0.2520 0.060 Uiso 1 1 calc R U
C6 C 0.3983(4) 0.2522(4) 0.3527(3) 0.0455(11) Uani 1 1 d . .
C7 C 0.3319(5) 0.3223(4) 0.3958(3) 0.0483(12) Uani 1 1 d . .
H7 H 0.3784 0.3712 0.4474 0.058 Uiso 1 1 calc R U
C8 C 0.1228(4) 0.1078(4) 0.1552(3) 0.0454(12) Uani 1 1 d . .
C9 C 0.6180(5) 0.3430(4) 0.4050(3) 0.0466(11) Uani 1 1 d . .
H9 H 0.5889 0.4168 0.3962 0.056 Uiso 1 1 calc R U
C10 C 0.6219(5) 0.1656(4) 0.4080(4) 0.0555(13) Uani 1 1 d . .
H10 H 0.5944 0.0913 0.4011 0.067 Uiso 1 1 calc R U
N1 N 0.7409(3) 0.3125(3) 0.4355(3) 0.0429(9) Uani 1 1 d . .
N2 N 0.7441(4) 0.1974(3) 0.4379(3) 0.0542(11) Uani 1 1 d . .
N3 N 0.5392(3) 0.2543(3) 0.3879(3) 0.0419(9) Uani 1 1 d . .
O1 O 0.1771(3) 0.4769(3) 0.4520(2) 0.0514(8) Uani 1 1 d . .
O2 O 0.0109(3) 0.3562(3) 0.4056(2) 0.0504(8) Uani 1 1 d . .
O3 O 0.1779(3) 0.0216(3) 0.1420(2) 0.0515(8) Uani 1 1 d . .
O4 O 0.0109(3) 0.1412(3) 0.1008(2) 0.0505(8) Uani 1 1 d . .
Cu1 Cu 0.09723(5) 0.57407(5) 0.52561(4) 0.03754(18) 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 127.4(4) . .
O2 C1 C2 116.7(4) . .
O1 C1 C2 115.9(4) . .
C7 C2 C3 120.4(4) . .
C7 C2 C1 120.5(4) . .
C3 C2 C1 119.1(4) . .
C4 C3 C2 119.8(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.3(4) . .
C3 C4 C8 119.7(4) . .
C5 C4 C8 120.0(4) . .
C6 C5 C4 119.3(4) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C7 121.4(4) . .
C5 C6 N3 119.3(4) . .
C7 C6 N3 119.4(4) . .
C2 C7 C6 118.8(4) . .
C2 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
O3 C8 O4 125.9(4) . .
O3 C8 C4 117.4(4) . .
O4 C8 C4 116.7(4) . .
N1 C9 N3 110.6(4) . .
N1 C9 H9 124.7 . .
N3 C9 H9 124.7 . .
N2 C10 N3 111.0(4) . .
N2 C10 H10 124.5 . .
N3 C10 H10 124.5 . .
C9 N1 N2 107.5(4) . .
C9 N1 Cu1 124.0(3) . 3_666
N2 N1 Cu1 128.5(3) . 3_666
C10 N2 N1 106.0(4) . .
C9 N3 C10 104.8(4) . .
C9 N3 C6 127.8(4) . .
C10 N3 C6 127.3(4) . .
C1 O1 Cu1 121.2(3) . .
C1 O2 Cu1 124.1(3) . 3_566
C8 O3 Cu1 121.4(3) . 4_565
C8 O4 Cu1 125.3(3) . 2_545
O4 Cu1 O2 90.45(14) 2 3_566
O4 Cu1 O3 166.98(15) 2 4_566
O2 Cu1 O3 90.07(15) 3_566 4_566
O4 Cu1 O1 89.58(15) 2 .
O2 Cu1 O1 167.11(15) 3_566 .
O3 Cu1 O1 87.04(15) 4_566 .
O4 Cu1 N1 98.54(14) 2 3_666
O2 Cu1 N1 100.13(14) 3_566 3_666
O3 Cu1 N1 94.17(14) 4_566 3_666
O1 Cu1 N1 92.61(14) . 3_666
O4 Cu1 Cu1 82.03(10) 2 3_566
O2 Cu1 Cu1 82.53(10) 3_566 3_566
O3 Cu1 Cu1 85.13(10) 4_566 3_566
O1 Cu1 Cu1 84.70(10) . 3_566
N1 Cu1 Cu1 177.25(11) 3_666 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.257(6) .
C1 O1 1.261(6) .
C1 C2 1.529(6) .
C2 C7 1.391(7) .
C2 C3 1.404(6) .
C3 C4 1.395(7) .
C3 H3 0.9500 .
C4 C5 1.395(7) .
C4 C8 1.512(6) .
C5 C6 1.389(7) .
C5 H5 0.9500 .
C6 C7 1.403(7) .
C6 N3 1.450(6) .
C7 H7 0.9500 .
C8 O3 1.263(6) .
C8 O4 1.271(6) .
C9 N1 1.319(6) .
C9 N3 1.352(6) .
C9 H9 0.9500 .
C10 N2 1.314(6) .
C10 N3 1.376(6) .
C10 H10 0.9500 .
N1 N2 1.404(6) .
N1 Cu1 2.165(4) 3_666
O1 Cu1 1.982(3) .
O2 Cu1 1.977(3) 3_566
O3 Cu1 1.977(3) 4_565
O4 Cu1 1.968(3) 2_545
Cu1 O4 1.968(3) 2
Cu1 O2 1.977(3) 3_566
Cu1 O3 1.977(3) 4_566
Cu1 N1 2.165(4) 3_666
Cu1 Cu1 2.6962(11) 3_566
