#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505056.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_1505056
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 Ar1.04 Cu2 N2 O8'
_chemical_formula_weight         733.16
_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                 98.001(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.396(4)
_cell_length_b                   9.702(2)
_cell_length_c                   19.188(4)
_cell_measurement_temperature    298
_cell_volume                     3391.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  8.366
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12261
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.4857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1483
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0685
_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)+(0.0876P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                1883
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065321xsi20060817_042244.cif
_cod_data_source_block           41120n1_1b_Ar
_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        3391.4(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505056
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
Ar1S Ar 0.5745(5) 0.6907(9) 0.5169(4) 0.210(6) Uani 0.510(11) 1 d PU
C1 C 0.6266(4) 0.7713(6) 0.7114(3) 0.0524(12) Uani 1 1 d U
C2 C 0.6999(4) 0.7710(6) 0.6896(4) 0.0566(13) Uani 1 1 d U
C3 C 0.7420(4) 0.8888(7) 0.6929(4) 0.0675(16) Uani 1 1 d U
H3 H 0.7249 0.9690 0.7116 0.081 Uiso 1 1 calc R
C4 C 0.8086(4) 0.8893(8) 0.6689(4) 0.0809(18) Uani 1 1 d U
H4 H 0.8356 0.9706 0.6706 0.097 Uiso 1 1 calc R
C5 C 0.8357(5) 0.7747(9) 0.6431(5) 0.0932(19) Uani 1 1 d U
H5 H 0.8800 0.7783 0.6250 0.112 Uiso 1 1 calc R
C6 C 0.7982(5) 0.6508(9) 0.6433(5) 0.0936(19) Uani 1 1 d U
H6 H 0.8183 0.5696 0.6287 0.112 Uiso 1 1 calc R
C7 C 0.7291(4) 0.6511(8) 0.6660(4) 0.0769(17) Uani 1 1 d U
H7 H 0.7025 0.5696 0.6652 0.092 Uiso 1 1 calc R
C8 C 0.4387(4) 0.7794(7) 0.6226(4) 0.0571(13) Uani 1 1 d U
C9 C 0.3990(4) 0.7830(7) 0.5502(4) 0.0672(15) Uani 1 1 d U
C10 C 0.3948(4) 0.9021(8) 0.5113(4) 0.0783(18) Uani 1 1 d U
H10 H 0.4178 0.9815 0.5306 0.094 Uiso 1 1 calc R
C11 C 0.3572(5) 0.9057(9) 0.4442(5) 0.093(2) Uani 1 1 d U
H11 H 0.3563 0.9867 0.4182 0.112 Uiso 1 1 calc R
C12 C 0.3213(5) 0.7927(9) 0.4154(5) 0.099(2) Uani 1 1 d U
H12 H 0.2949 0.7969 0.3704 0.118 Uiso 1 1 calc R
C13 C 0.3242(5) 0.6772(10) 0.4517(5) 0.099(2) Uani 1 1 d U
H13 H 0.3001 0.5996 0.4315 0.119 Uiso 1 1 calc R
C14 C 0.3629(4) 0.6679(9) 0.5201(5) 0.0864(18) Uani 1 1 d U
H14 H 0.3642 0.5853 0.5449 0.104 Uiso 1 1 calc R
C15 C 0.5315(3) 0.3448(5) 0.7030(3) 0.0457(12) Uani 1 1 d U
H15 H 0.5541 0.3914 0.6696 0.055 Uiso 1 1 calc R
C16 C 0.5310(3) 0.2031(5) 0.7033(3) 0.0479(13) Uani 1 1 d U
H16 H 0.5531 0.1559 0.6696 0.057 Uiso 1 1 calc R
Cu1 Cu 0.5000 0.64159(8) 0.7500 0.0474(4) Uani 1 2 d SU
Cu2 Cu 0.5000 0.90843(8) 0.7500 0.0481(4) Uani 1 2 d SU
N1 N 0.5000 0.4166(6) 0.7500 0.0432(15) Uani 1 2 d SU
N2 N 0.5000 0.1321(6) 0.7500 0.0422(15) Uani 1 2 d SU
O1 O 0.5935(2) 0.6576(4) 0.7135(2) 0.0565(11) Uani 1 1 d U
O2 O 0.5998(2) 0.8857(4) 0.7271(2) 0.0562(11) Uani 1 1 d U
O3 O 0.4469(2) 0.6651(4) 0.6539(2) 0.0593(11) Uani 1 1 d U
O4 O 0.4609(2) 0.8919(4) 0.6502(2) 0.0604(12) 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'
Ar Ar 0.1743 0.2003 '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 123.4(6) . .
O1 C1 C2 118.3(6) . .
O2 C1 C2 118.3(5) . .
C3 C2 C7 118.1(7) . .
C3 C2 C1 121.2(6) . .
C7 C2 C1 120.7(6) . .
C4 C3 C2 120.8(7) . .
C5 C4 C3 121.2(8) . .
C4 C5 C6 120.5(9) . .
C5 C6 C7 118.2(8) . .
C2 C7 C6 121.0(7) . .
O4 C8 O3 123.6(6) . .
O4 C8 C9 117.7(6) . .
O3 C8 C9 118.6(6) . .
C10 C9 C14 117.8(7) . .
C10 C9 C8 120.9(7) . .
C14 C9 C8 121.3(7) . .
C9 C10 C11 120.9(8) . .
C12 C11 C10 120.9(9) . .
C13 C12 C11 119.4(9) . .
C12 C13 C14 121.8(9) . .
C9 C14 C13 119.2(8) . .
N1 C15 C16 121.1(6) . .
N2 C16 C15 121.8(6) . .
O1 Cu1 O1 170.9(2) 2_656 .
O1 Cu1 O3 88.85(18) 2_656 .
O1 Cu1 O3 90.10(18) . .
O1 Cu1 O3 90.10(18) 2_656 2_656
O1 Cu1 O3 88.85(18) . 2_656
O3 Cu1 O3 166.8(2) . 2_656
O1 Cu1 N1 94.57(11) 2_656 .
O1 Cu1 N1 94.57(11) . .
O3 Cu1 N1 96.62(12) . .
O3 Cu1 N1 96.62(12) 2_656 .
O1 Cu1 Cu2 85.43(11) 2_656 .
O1 Cu1 Cu2 85.43(11) . .
O3 Cu1 Cu2 83.38(12) . .
O3 Cu1 Cu2 83.38(12) 2_656 .
N1 Cu1 Cu2 180.000(1) . .
O4 Cu2 O4 170.6(2) . 2_656
O4 Cu2 O2 90.00(19) . .
O4 Cu2 O2 88.94(19) 2_656 .
O4 Cu2 O2 88.94(19) . 2_656
O4 Cu2 O2 90.00(19) 2_656 2_656
O2 Cu2 O2 167.1(2) . 2_656
O4 Cu2 N2 94.71(12) . 1_565
O4 Cu2 N2 94.71(12) 2_656 1_565
O2 Cu2 N2 96.47(11) . 1_565
O2 Cu2 N2 96.47(11) 2_656 1_565
O4 Cu2 Cu1 85.29(12) . .
O4 Cu2 Cu1 85.29(12) 2_656 .
O2 Cu2 Cu1 83.53(11) . .
O2 Cu2 Cu1 83.53(11) 2_656 .
N2 Cu2 Cu1 180.000(1) 1_565 .
C15 N1 C15 117.0(7) . 2_656
C15 N1 Cu1 121.5(3) . .
C15 N1 Cu1 121.5(3) 2_656 .
C16 N2 C16 117.2(7) . 2_656
C16 N2 Cu2 121.4(3) . 1_545
C16 N2 Cu2 121.4(3) 2_656 1_545
C1 O1 Cu1 122.3(4) . .
C1 O2 Cu2 124.1(4) . .
C8 O3 Cu1 123.8(4) . .
C8 O4 Cu2 122.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.263(7) .
C1 O2 1.268(7) .
C1 C2 1.465(9) .
C2 C3 1.377(8) .
C2 C7 1.384(9) .
C3 C4 1.368(9) .
C4 C5 1.342(10) .
C5 C6 1.387(11) .
C6 C7 1.399(10) .
C8 O4 1.255(7) .
C8 O3 1.260(7) .
C8 C9 1.478(9) .
C9 C10 1.372(10) .
C9 C14 1.384(10) .
C10 C11 1.376(10) .
C11 C12 1.357(11) .
C12 C13 1.317(11) .
C13 C14 1.407(10) .
C15 N1 1.333(6) .
C15 C16 1.375(7) .
C16 N2 1.321(6) .
Cu1 O1 1.952(4) 2_656
Cu1 O1 1.952(4) .
Cu1 O3 1.976(4) .
Cu1 O3 1.976(4) 2_656
Cu1 N1 2.183(6) .
Cu1 Cu2 2.5888(12) .
Cu2 O4 1.956(4) .
Cu2 O4 1.956(4) 2_656
Cu2 O2 1.959(4) .
Cu2 O2 1.959(4) 2_656
Cu2 N2 2.170(6) 1_565
N1 C15 1.333(6) 2_656
N2 C16 1.321(6) 2_656
N2 Cu2 2.170(6) 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 C3 -173.5(6) . .
O2 C1 C2 C3 6.6(10) . .
O1 C1 C2 C7 5.7(10) . .
O2 C1 C2 C7 -174.3(6) . .
C7 C2 C3 C4 4.4(11) . .
C1 C2 C3 C4 -176.5(6) . .
C2 C3 C4 C5 -1.6(12) . .
C3 C4 C5 C6 -3.1(14) . .
C4 C5 C6 C7 4.8(14) . .
C3 C2 C7 C6 -2.6(12) . .
C1 C2 C7 C6 178.2(7) . .
C5 C6 C7 C2 -1.8(13) . .
O4 C8 C9 C10 8.2(11) . .
O3 C8 C9 C10 -173.5(7) . .
O4 C8 C9 C14 -169.7(7) . .
O3 C8 C9 C14 8.5(11) . .
C14 C9 C10 C11 -1.3(12) . .
C8 C9 C10 C11 -179.3(7) . .
C9 C10 C11 C12 2.0(14) . .
C10 C11 C12 C13 -1.7(15) . .
C11 C12 C13 C14 0.8(15) . .
C10 C9 C14 C13 0.4(12) . .
C8 C9 C14 C13 178.4(7) . .
C12 C13 C14 C9 -0.1(14) . .
N1 C15 C16 N2 -0.4(9) . .
O1 Cu1 Cu2 O4 -97.46(19) 2_656 .
O1 Cu1 Cu2 O4 82.54(19) . .
O3 Cu1 Cu2 O4 -8.09(18) . .
O3 Cu1 Cu2 O4 171.91(18) 2_656 .
N1 Cu1 Cu2 O4 103(100) . .
O1 Cu1 Cu2 O4 82.54(19) 2_656 2_656
O1 Cu1 Cu2 O4 -97.46(19) . 2_656
O3 Cu1 Cu2 O4 171.91(18) . 2_656
O3 Cu1 Cu2 O4 -8.09(18) 2_656 2_656
N1 Cu1 Cu2 O4 -77(100) . 2_656
O1 Cu1 Cu2 O2 172.00(18) 2_656 .
O1 Cu1 Cu2 O2 -8.00(18) . .
O3 Cu1 Cu2 O2 -98.63(19) . .
O3 Cu1 Cu2 O2 81.37(19) 2_656 .
N1 Cu1 Cu2 O2 13(100) . .
O1 Cu1 Cu2 O2 -8.00(18) 2_656 2_656
O1 Cu1 Cu2 O2 172.00(18) . 2_656
O3 Cu1 Cu2 O2 81.37(19) . 2_656
O3 Cu1 Cu2 O2 -98.63(19) 2_656 2_656
N1 Cu1 Cu2 O2 -167(100) . 2_656
O1 Cu1 Cu2 N2 71(100) 2_656 1_565
O1 Cu1 Cu2 N2 -109(100) . 1_565
O3 Cu1 Cu2 N2 161(100) . 1_565
O3 Cu1 Cu2 N2 -19(100) 2_656 1_565
N1 Cu1 Cu2 N2 0(64) . 1_565
C16 C15 N1 C15 0.2(4) . 2_656
C16 C15 N1 Cu1 -179.8(4) . .
O1 Cu1 N1 C15 149.2(3) 2_656 .
O1 Cu1 N1 C15 -30.8(3) . .
O3 Cu1 N1 C15 59.8(3) . .
O3 Cu1 N1 C15 -120.2(3) 2_656 .
Cu2 Cu1 N1 C15 -52(100) . .
O1 Cu1 N1 C15 -30.8(3) 2_656 2_656
O1 Cu1 N1 C15 149.2(3) . 2_656
O3 Cu1 N1 C15 -120.2(3) . 2_656
O3 Cu1 N1 C15 59.8(3) 2_656 2_656
Cu2 Cu1 N1 C15 128(100) . 2_656
C15 C16 N2 C16 0.2(4) . 2_656
C15 C16 N2 Cu2 -179.8(4) . 1_545
O2 C1 O1 Cu1 -6.0(9) . .
C2 C1 O1 Cu1 174.1(4) . .
O1 Cu1 O1 C1 9.8(5) 2_656 .
O3 Cu1 O1 C1 93.2(5) . .
O3 Cu1 O1 C1 -73.6(5) 2_656 .
N1 Cu1 O1 C1 -170.2(5) . .
Cu2 Cu1 O1 C1 9.8(5) . .
O1 C1 O2 Cu2 -5.1(9) . .
C2 C1 O2 Cu2 174.9(4) . .
O4 Cu2 O2 C1 -75.8(5) . .
O4 Cu2 O2 C1 94.8(5) 2_656 .
O2 Cu2 O2 C1 9.4(5) 2_656 .
N2 Cu2 O2 C1 -170.6(5) 1_565 .
Cu1 Cu2 O2 C1 9.4(5) . .
O4 C8 O3 Cu1 -3.0(10) . .
C9 C8 O3 Cu1 178.9(4) . .
O1 Cu1 O3 C8 94.1(5) 2_656 .
O1 Cu1 O3 C8 -76.8(5) . .
O3 Cu1 O3 C8 8.6(5) 2_656 .
N1 Cu1 O3 C8 -171.4(5) . .
Cu2 Cu1 O3 C8 8.6(5) . .
O3 C8 O4 Cu2 -8.2(10) . .
C9 C8 O4 Cu2 169.9(4) . .
O4 Cu2 O4 C8 11.1(5) 2_656 .
O2 Cu2 O4 C8 94.6(5) . .
O2 Cu2 O4 C8 -72.5(5) 2_656 .
N2 Cu2 O4 C8 -168.9(5) 1_565 .
Cu1 Cu2 O4 C8 11.1(5) . .
