#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505057.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_1505057
loop_
_publ_author_name
'Ueda, T.'
'Kurokawa, K.'
'Eguchi, T.'
'Kachi-Terajima, C.'
'Takamizawa, S.'
_publ_section_title
;
 Local Structure and Xenon Adsorption Behavior of Metal-Organic Framework
 System [M2(O2CPh)4(pyz)]n (M = Rh and Cu) As Studied with Use of
 Single-Crystal X-ray Diffraction, Adsorption Isotherm, and Xenon-129 NMR
;
_journal_issue                   3
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              1524
_journal_paper_doi               10.1021/jp065321x
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C32 H24 Cu2 Kr1.72 N2 O8'
_chemical_formula_weight         835.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.631(3)
_cell_length_b                   9.7039(13)
_cell_length_c                   19.276(3)
_cell_measurement_temperature    298
_cell_volume                     3442.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9804
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0658
_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)+(0.0777P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                1340
_reflns_number_total             3053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065321xsi20060817_042244.cif
_cod_data_source_block           41113n1_1b_Kr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3442.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.6241(5) 0.7706(9) 0.7114(5) 0.0469(15) Uani 1 1 d U
C2 C 0.6975(5) 0.7699(9) 0.6915(5) 0.0517(16) Uani 1 1 d U
C3 C 0.7379(5) 0.8888(9) 0.6942(5) 0.062(2) Uani 1 1 d U
H3 H 0.7193 0.9702 0.7097 0.074 Uiso 1 1 calc R
C4 C 0.8055(6) 0.8882(10) 0.6742(5) 0.072(2) Uani 1 1 d U
H4 H 0.8324 0.9693 0.6762 0.086 Uiso 1 1 calc R
C5 C 0.8331(6) 0.7715(11) 0.6516(6) 0.078(2) Uani 1 1 d U
H5 H 0.8783 0.7727 0.6369 0.094 Uiso 1 1 calc R
C6 C 0.7948(6) 0.6513(11) 0.6503(6) 0.078(2) Uani 1 1 d U
H6 H 0.8149 0.5700 0.6363 0.094 Uiso 1 1 calc R
C7 C 0.7260(6) 0.6500(10) 0.6698(5) 0.066(2) Uani 1 1 d U
H7 H 0.6995 0.5684 0.6681 0.079 Uiso 1 1 calc R
C8 C 0.4358(5) 0.7793(9) 0.6240(5) 0.0526(16) Uani 1 1 d U
C9 C 0.3955(5) 0.7817(10) 0.5518(5) 0.0617(18) Uani 1 1 d U
C10 C 0.3936(6) 0.8995(10) 0.5113(6) 0.075(2) Uani 1 1 d U
H10 H 0.4177 0.9782 0.5300 0.090 Uiso 1 1 calc R
C11 C 0.3562(6) 0.9023(11) 0.4431(6) 0.086(2) Uani 1 1 d U
H11 H 0.3556 0.9826 0.4167 0.104 Uiso 1 1 calc R
C12 C 0.3205(6) 0.7882(12) 0.4147(6) 0.088(2) Uani 1 1 d U
H12 H 0.2960 0.7889 0.3687 0.106 Uiso 1 1 calc R
C13 C 0.3215(6) 0.6749(11) 0.4546(6) 0.084(2) Uani 1 1 d U
H13 H 0.2947 0.5985 0.4366 0.100 Uiso 1 1 calc R
C14 C 0.3609(6) 0.6675(10) 0.5217(6) 0.072(2) Uani 1 1 d U
H14 H 0.3638 0.5847 0.5462 0.087 Uiso 1 1 calc R
C15 C 0.5296(4) 0.3466(7) 0.7031(4) 0.0410(17) Uani 1 1 d U
H15 H 0.5507 0.3928 0.6691 0.049 Uiso 1 1 calc R
C16 C 0.5296(4) 0.2043(8) 0.7039(4) 0.0422(17) Uani 1 1 d U
H16 H 0.5512 0.1572 0.6706 0.051 Uiso 1 1 calc R
Cu1 Cu 0.5000 0.64226(12) 0.7500 0.0418(5) Uani 1 2 d SU
Cu2 Cu 0.5000 0.90866(12) 0.7500 0.0435(5) Uani 1 2 d SU
Kr1S Kr 0.57266(12) 0.6909(2) 0.51288(11) 0.1538(13) Uani 0.860(6) 1 d PU
N1 N 0.5000 0.4187(8) 0.7500 0.037(2) Uani 1 2 d SU
N2 N 0.5000 0.1330(8) 0.7500 0.039(2) Uani 1 2 d SU
O1 O 0.5912(3) 0.6575(5) 0.7129(3) 0.0484(14) Uani 1 1 d U
O2 O 0.5979(3) 0.8854(5) 0.7256(3) 0.0514(15) Uani 1 1 d U
O3 O 0.4449(3) 0.6651(5) 0.6549(3) 0.0517(15) Uani 1 1 d U
O4 O 0.4583(3) 0.8932(5) 0.6513(3) 0.0527(15) Uani 1 1 d U
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'
Kr Kr -0.5574 2.7079 '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 124.0(8) . .
O1 C1 C2 118.4(8) . .
O2 C1 C2 117.7(8) . .
C7 C2 C3 119.2(9) . .
C7 C2 C1 120.1(8) . .
C3 C2 C1 120.7(8) . .
C4 C3 C2 120.4(9) . .
C5 C4 C3 120.6(10) . .
C4 C5 C6 120.0(11) . .
C5 C6 C7 120.2(11) . .
C2 C7 C6 119.5(10) . .
O3 C8 O4 124.1(8) . .
O3 C8 C9 118.2(8) . .
O4 C8 C9 117.8(8) . .
C14 C9 C10 117.5(9) . .
C14 C9 C8 121.7(9) . .
C10 C9 C8 120.7(9) . .
C9 C10 C11 121.1(10) . .
C12 C11 C10 120.4(11) . .
C13 C12 C11 118.2(11) . .
C12 C13 C14 122.4(11) . .
C9 C14 C13 120.1(10) . .
N1 C15 C16 121.2(8) . .
N2 C16 C15 122.4(8) . .
O1 Cu1 O1 171.3(3) . 2_656
O1 Cu1 O3 88.6(3) . 2_656
O1 Cu1 O3 90.5(2) 2_656 2_656
O1 Cu1 O3 90.5(2) . .
O1 Cu1 O3 88.6(2) 2_656 .
O3 Cu1 O3 167.1(3) 2_656 .
O1 Cu1 N1 94.35(15) . .
O1 Cu1 N1 94.35(15) 2_656 .
O3 Cu1 N1 96.46(15) 2_656 .
O3 Cu1 N1 96.46(15) . .
O1 Cu1 Cu2 85.65(15) . .
O1 Cu1 Cu2 85.65(15) 2_656 .
O3 Cu1 Cu2 83.54(15) 2_656 .
O3 Cu1 Cu2 83.54(15) . .
N1 Cu1 Cu2 180.000(2) . .
O4 Cu2 O4 171.1(3) 2_656 .
O4 Cu2 O2 89.0(2) 2_656 .
O4 Cu2 O2 90.0(2) . .
O4 Cu2 O2 90.0(2) 2_656 2_656
O4 Cu2 O2 89.0(2) . 2_656
O2 Cu2 O2 166.8(3) . 2_656
O4 Cu2 N2 94.43(15) 2_656 1_565
O4 Cu2 N2 94.43(15) . 1_565
O2 Cu2 N2 96.59(15) . 1_565
O2 Cu2 N2 96.59(15) 2_656 1_565
O4 Cu2 Cu1 85.57(15) 2_656 .
O4 Cu2 Cu1 85.57(15) . .
O2 Cu2 Cu1 83.41(15) . .
O2 Cu2 Cu1 83.41(15) 2_656 .
N2 Cu2 Cu1 180.000(2) 1_565 .
C15 N1 C15 116.5(9) 2_656 .
C15 N1 Cu1 121.7(5) 2_656 .
C15 N1 Cu1 121.7(5) . .
C16 N2 C16 116.4(10) . 2_656
C16 N2 Cu2 121.8(5) . 1_545
C16 N2 Cu2 121.8(5) 2_656 1_545
C1 O1 Cu1 122.0(5) . .
C1 O2 Cu2 123.8(5) . .
C8 O3 Cu1 123.5(5) . .
C8 O4 Cu2 122.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.259(9) .
C1 O2 1.263(9) .
C1 C2 1.477(12) .
C2 C7 1.372(12) .
C2 C3 1.374(11) .
C3 C4 1.374(13) .
C4 C5 1.344(13) .
C5 C6 1.366(13) .
C6 C7 1.392(13) .
C8 O3 1.258(9) .
C8 O4 1.267(9) .
C8 C9 1.474(12) .
C9 C14 1.365(12) .
C9 C10 1.382(12) .
C10 C11 1.387(12) .
C11 C12 1.363(13) .
C12 C13 1.340(13) .
C13 C14 1.386(13) .
C15 N1 1.329(8) .
C15 C16 1.381(10) .
C16 N2 1.314(8) .
Cu1 O1 1.949(6) .
Cu1 O1 1.949(6) 2_656
Cu1 O3 1.968(6) 2_656
Cu1 O3 1.968(6) .
Cu1 N1 2.170(8) .
Cu1 Cu2 2.5851(16) .
Cu2 O4 1.945(6) 2_656
Cu2 O4 1.945(6) .
Cu2 O2 1.966(6) .
Cu2 O2 1.966(6) 2_656
Cu2 N2 2.177(8) 1_565
N1 C15 1.329(8) 2_656
N2 C16 1.314(8) 2_656
N2 Cu2 2.177(8) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 5.3(13) . .
O2 C1 C2 C7 -174.4(8) . .
O1 C1 C2 C3 -175.0(8) . .
O2 C1 C2 C3 5.3(13) . .
C7 C2 C3 C4 1.2(14) . .
C1 C2 C3 C4 -178.5(9) . .
C2 C3 C4 C5 0.0(16) . .
C3 C4 C5 C6 -1.8(17) . .
C4 C5 C6 C7 2.4(17) . .
C3 C2 C7 C6 -0.6(15) . .
C1 C2 C7 C6 179.1(9) . .
C5 C6 C7 C2 -1.2(16) . .
O3 C8 C9 C14 8.0(15) . .
O4 C8 C9 C14 -171.0(9) . .
O3 C8 C9 C10 -169.8(9) . .
O4 C8 C9 C10 11.3(14) . .
C14 C9 C10 C11 1.6(16) . .
C8 C9 C10 C11 179.5(10) . .
C9 C10 C11 C12 0.0(17) . .
C10 C11 C12 C13 1.1(18) . .
C11 C12 C13 C14 -4.0(18) . .
C10 C9 C14 C13 -4.3(16) . .
C8 C9 C14 C13 177.8(10) . .
C12 C13 C14 C9 5.7(18) . .
N1 C15 C16 N2 0.7(11) . .
O1 Cu1 Cu2 O4 -97.0(2) . 2_656
O1 Cu1 Cu2 O4 83.0(2) 2_656 2_656
O3 Cu1 Cu2 O4 -7.9(3) 2_656 2_656
O3 Cu1 Cu2 O4 172.1(3) . 2_656
N1 Cu1 Cu2 O4 104(100) . 2_656
O1 Cu1 Cu2 O4 83.0(2) . .
O1 Cu1 Cu2 O4 -97.0(2) 2_656 .
O3 Cu1 Cu2 O4 172.1(3) 2_656 .
O3 Cu1 Cu2 O4 -7.9(3) . .
N1 Cu1 Cu2 O4 -76(100) . .
O1 Cu1 Cu2 O2 -7.5(2) . .
O1 Cu1 Cu2 O2 172.5(2) 2_656 .
O3 Cu1 Cu2 O2 81.5(2) 2_656 .
O3 Cu1 Cu2 O2 -98.5(2) . .
N1 Cu1 Cu2 O2 -166(100) . .
O1 Cu1 Cu2 O2 172.5(2) . 2_656
O1 Cu1 Cu2 O2 -7.5(2) 2_656 2_656
O3 Cu1 Cu2 O2 -98.5(2) 2_656 2_656
O3 Cu1 Cu2 O2 81.5(2) . 2_656
N1 Cu1 Cu2 O2 14(100) . 2_656
O1 Cu1 Cu2 N2 159(100) . 1_565
O1 Cu1 Cu2 N2 -21(100) 2_656 1_565
O3 Cu1 Cu2 N2 -112(100) 2_656 1_565
O3 Cu1 Cu2 N2 68(100) . 1_565
N1 Cu1 Cu2 N2 0(88) . 1_565
C16 C15 N1 C15 -0.3(5) . 2_656
C16 C15 N1 Cu1 179.7(5) . .
O1 Cu1 N1 C15 149.1(4) . 2_656
O1 Cu1 N1 C15 -30.9(4) 2_656 2_656
O3 Cu1 N1 C15 60.1(4) 2_656 2_656
O3 Cu1 N1 C15 -119.9(4) . 2_656
Cu2 Cu1 N1 C15 -52(100) . 2_656
O1 Cu1 N1 C15 -30.9(4) . .
O1 Cu1 N1 C15 149.1(4) 2_656 .
O3 Cu1 N1 C15 -119.9(4) 2_656 .
O3 Cu1 N1 C15 60.1(4) . .
Cu2 Cu1 N1 C15 128(100) . .
C15 C16 N2 C16 -0.3(5) . 2_656
C15 C16 N2 Cu2 179.7(5) . 1_545
O2 C1 O1 Cu1 -8.5(12) . .
C2 C1 O1 Cu1 171.8(6) . .
O1 Cu1 O1 C1 10.6(6) 2_656 .
O3 Cu1 O1 C1 -73.0(6) 2_656 .
O3 Cu1 O1 C1 94.1(6) . .
N1 Cu1 O1 C1 -169.4(6) . .
Cu2 Cu1 O1 C1 10.6(6) . .
O1 C1 O2 Cu2 -1.8(12) . .
C2 C1 O2 Cu2 177.9(6) . .
O4 Cu2 O2 C1 93.1(7) 2_656 .
O4 Cu2 O2 C1 -78.1(7) . .
O2 Cu2 O2 C1 7.4(6) 2_656 .
N2 Cu2 O2 C1 -172.6(6) 1_565 .
Cu1 Cu2 O2 C1 7.4(6) . .
O4 C8 O3 Cu1 -3.2(13) . .
C9 C8 O3 Cu1 177.9(6) . .
O1 Cu1 O3 C8 -77.1(7) . .
O1 Cu1 O3 C8 94.2(7) 2_656 .
O3 Cu1 O3 C8 8.4(7) 2_656 .
N1 Cu1 O3 C8 -171.6(7) . .
Cu2 Cu1 O3 C8 8.4(7) . .
O3 C8 O4 Cu2 -7.7(12) . .
C9 C8 O4 Cu2 171.2(6) . .
O4 Cu2 O4 C8 10.6(7) 2_656 .
O2 Cu2 O4 C8 94.0(7) . .
O2 Cu2 O4 C8 -72.9(7) 2_656 .
N2 Cu2 O4 C8 -169.4(6) 1_565 .
Cu1 Cu2 O4 C8 10.6(6) . .
