#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505054.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_1505054
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 Kr1.51 N2 O8 Rh2'
_chemical_formula_weight         896.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.867(5)
_cell_angle_beta                 65.518(5)
_cell_angle_gamma                63.237(5)
_cell_formula_units_Z            1
_cell_length_a                   9.587(2)
_cell_length_b                   10.364(2)
_cell_length_c                   10.822(2)
_cell_measurement_temperature    298
_cell_volume                     863.4(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.2322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5001
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0840
_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)+(0.1001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                1424
_reflns_number_total             3029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065321xsi20060817_041827.cif
_cod_data_source_block           41112n1_1a_Kr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        863.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.8300(17) 0.2553(15) 0.0786(14) 0.038(2) Uani 1 1 d U
C2 C 0.7280(13) 0.4074(12) 0.1197(13) 0.040(3) Uani 1 1 d DU
C3 C 0.8036(14) 0.4837(12) 0.1337(12) 0.045(3) Uani 1 1 d DU
H3 H 0.9172 0.4443 0.1161 0.054 Uiso 1 1 calc R
C4 C 0.7113(16) 0.6191(13) 0.1739(14) 0.057(3) Uani 1 1 d DU
H4 H 0.7621 0.6726 0.1823 0.069 Uiso 1 1 calc R
C5 C 0.5440(16) 0.6748(14) 0.2015(17) 0.072(4) Uani 1 1 d DU
H5 H 0.4810 0.7651 0.2318 0.086 Uiso 1 1 calc R
C6 C 0.4680(16) 0.5996(15) 0.1852(16) 0.070(4) Uani 1 1 d DU
H6 H 0.3544 0.6392 0.2024 0.084 Uiso 1 1 calc R
C7 C 0.5607(14) 0.4655(14) 0.1432(16) 0.056(3) Uani 1 1 d DU
H7 H 0.5107 0.4139 0.1306 0.067 Uiso 1 1 calc R
C8 C 0.9534(18) -0.1293(15) 0.2548(16) 0.044(3) Uani 1 1 d U
C9 C 0.9312(17) -0.2081(15) 0.4000(14) 0.058(3) Uani 1 1 d DU
C10 C 1.0213(17) -0.2108(15) 0.4726(14) 0.068(4) Uani 1 1 d DU
H10 H 1.0938 -0.1616 0.4334 0.081 Uiso 1 1 calc R
C11 C 1.0030(19) -0.2867(17) 0.6031(15) 0.075(4) Uani 1 1 d DU
H11 H 1.0646 -0.2894 0.6520 0.090 Uiso 1 1 calc R
C12 C 0.897(2) -0.3580(18) 0.6624(15) 0.081(4) Uani 1 1 d DU
H12 H 0.8854 -0.4088 0.7514 0.098 Uiso 1 1 calc R
C13 C 0.806(2) -0.3548(18) 0.5909(15) 0.078(4) Uani 1 1 d DU
H13 H 0.7341 -0.4042 0.6307 0.094 Uiso 1 1 calc R
C14 C 0.8227(19) -0.2787(17) 0.4607(15) 0.069(4) Uani 1 1 d DU
H14 H 0.7593 -0.2750 0.4129 0.083 Uiso 1 1 calc R
C15 C 1.3549(17) 0.0672(14) 0.0891(14) 0.037(3) Uani 1 1 d U
H15 H 1.2549 0.1150 0.1516 0.044 Uiso 1 1 calc R
C16 C 1.4988(17) -0.0581(14) -0.0936(14) 0.034(3) Uani 1 1 d U
H16 H 1.5008 -0.0988 -0.1601 0.041 Uiso 1 1 calc R
Kr1S Kr 0.6317(5) 0.1559(4) 0.4641(4) 0.142(2) Uani 0.755(9) 1 d PU
N1 N 1.3573(14) 0.0074(11) -0.0049(12) 0.034(2) Uani 1 1 d U
O1 O 0.9822(11) 0.2044(10) 0.0599(9) 0.040(2) Uani 1 1 d U
O2 O 0.7498(11) 0.1920(9) 0.0670(10) 0.043(2) Uani 1 1 d U
O3 O 1.0772(11) -0.0922(10) 0.1953(10) 0.043(2) Uani 1 1 d U
O4 O 0.8492(11) -0.1070(10) 0.2012(10) 0.043(2) Uani 1 1 d U
Rh1 Rh 1.12249(15) 0.00649(12) -0.00286(13) 0.0340(4) 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'
Kr Kr -0.5574 2.7079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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 126.3(13) . .
O1 C1 C2 118.2(10) . .
O2 C1 C2 115.5(12) . .
C3 C2 C7 120.7(8) . .
C3 C2 C1 119.6(10) . .
C7 C2 C1 119.7(9) . .
C2 C3 C4 119.7(8) . .
C5 C4 C3 119.6(8) . .
C4 C5 C6 120.9(9) . .
C5 C6 C7 119.4(9) . .
C6 C7 C2 119.7(8) . .
O4 C8 O3 124.9(13) . .
O4 C8 C9 117.8(12) . .
O3 C8 C9 117.3(11) . .
C14 C9 C10 119.4(9) . .
C14 C9 C8 120.5(10) . .
C10 C9 C8 120.1(10) . .
C11 C10 C9 119.3(9) . .
C12 C11 C10 121.2(9) . .
C11 C12 C13 119.6(9) . .
C12 C13 C14 119.8(9) . .
C9 C14 C13 120.7(9) . .
N1 C15 C16 120.0(13) . 2_855
N1 C16 C15 120.5(12) . 2_855
C16 N1 C15 119.5(12) . .
C16 N1 Rh1 120.2(8) . .
C15 N1 Rh1 120.2(10) . .
C1 O1 Rh1 119.0(7) . .
C1 O2 Rh1 118.3(9) . 2_755
C8 O3 Rh1 120.0(9) . .
C8 O4 Rh1 119.4(9) . 2_755
O3 Rh1 O1 90.1(4) . .
O3 Rh1 O2 90.2(4) . 2_755
O1 Rh1 O2 176.3(3) . 2_755
O3 Rh1 O4 175.6(3) . 2_755
O1 Rh1 O4 89.2(4) . 2_755
O2 Rh1 O4 90.2(4) 2_755 2_755
O3 Rh1 N1 90.7(4) . .
O1 Rh1 N1 94.0(4) . .
O2 Rh1 N1 89.7(4) 2_755 .
O4 Rh1 N1 93.7(4) 2_755 .
O3 Rh1 Rh1 87.7(2) . 2_755
O1 Rh1 Rh1 88.2(2) . 2_755
O2 Rh1 Rh1 88.2(2) 2_755 2_755
O4 Rh1 Rh1 87.9(2) 2_755 2_755
N1 Rh1 Rh1 177.3(3) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(15) .
C1 O2 1.274(13) .
C1 C2 1.525(17) .
C2 C3 1.363(11) .
C2 C7 1.373(11) .
C3 C4 1.372(12) .
C4 C5 1.368(12) .
C5 C6 1.369(12) .
C6 C7 1.369(12) .
C8 O4 1.255(14) .
C8 O3 1.263(14) .
C8 C9 1.504(18) .
C9 C14 1.367(12) .
C9 C10 1.375(12) .
C10 C11 1.368(12) .
C11 C12 1.356(12) .
C12 C13 1.365(12) .
C13 C14 1.367(12) .
C15 N1 1.334(15) .
C15 C16 1.384(16) 2_855
C16 N1 1.312(17) .
C16 C15 1.384(16) 2_855
N1 Rh1 2.246(10) .
O1 Rh1 2.025(9) .
O2 Rh1 2.032(9) 2_755
O3 Rh1 2.024(9) .
O4 Rh1 2.036(9) 2_755
Rh1 O2 2.032(9) 2_755
Rh1 O4 2.036(9) 2_755
Rh1 Rh1 2.387(2) 2_755
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 0.5(18) . .
O2 C1 C2 C3 -179.6(11) . .
O1 C1 C2 C7 -179.0(12) . .
O2 C1 C2 C7 0.9(19) . .
C7 C2 C3 C4 1.1(14) . .
C1 C2 C3 C4 -178.4(12) . .
C2 C3 C4 C5 1.0(15) . .
C3 C4 C5 C6 -2(2) . .
C4 C5 C6 C7 1(2) . .
C5 C6 C7 C2 1(2) . .
C3 C2 C7 C6 -2(2) . .
C1 C2 C7 C6 177.5(14) . .
O4 C8 C9 C14 13(2) . .
O3 C8 C9 C14 -166.0(14) . .
O4 C8 C9 C10 -167.5(12) . .
O3 C8 C9 C10 13(2) . .
C14 C9 C10 C11 1.4(16) . .
C8 C9 C10 C11 -178.1(15) . .
C9 C10 C11 C12 -0.6(17) . .
C10 C11 C12 C13 0(3) . .
C11 C12 C13 C14 -1(3) . .
C10 C9 C14 C13 -2(2) . .
C8 C9 C14 C13 177.7(16) . .
C12 C13 C14 C9 1(3) . .
C15 C16 N1 C15 1(2) 2_855 .
C15 C16 N1 Rh1 -175.3(8) 2_855 .
C16 C15 N1 C16 -1(2) 2_855 .
C16 C15 N1 Rh1 175.3(8) 2_855 .
O2 C1 O1 Rh1 2.8(19) . .
C2 C1 O1 Rh1 -177.3(9) . .
O1 C1 O2 Rh1 -3.3(19) . 2_755
C2 C1 O2 Rh1 176.8(8) . 2_755
O4 C8 O3 Rh1 -2(2) . .
C9 C8 O3 Rh1 177.4(9) . .
O3 C8 O4 Rh1 0.9(19) . 2_755
C9 C8 O4 Rh1 -178.1(10) . 2_755
C8 O3 Rh1 O1 89.5(10) . .
C8 O3 Rh1 O2 -86.8(11) . 2_755
C8 O3 Rh1 O4 9(6) . 2_755
C8 O3 Rh1 N1 -176.5(11) . .
C8 O3 Rh1 Rh1 1.3(10) . 2_755
C1 O1 Rh1 O3 -88.6(10) . .
C1 O1 Rh1 O2 6(6) . 2_755
C1 O1 Rh1 O4 87.1(10) . 2_755
C1 O1 Rh1 N1 -179.3(10) . .
C1 O1 Rh1 Rh1 -0.9(9) . 2_755
C16 N1 Rh1 O3 121.5(10) . .
C15 N1 Rh1 O3 -54.7(10) . .
C16 N1 Rh1 O1 -148.4(10) . .
C15 N1 Rh1 O1 35.5(10) . .
C16 N1 Rh1 O2 31.3(10) . 2_755
C15 N1 Rh1 O2 -144.9(10) . 2_755
C16 N1 Rh1 O4 -59.0(10) . 2_755
C15 N1 Rh1 O4 124.9(10) . 2_755
C16 N1 Rh1 Rh1 67(7) . 2_755
C15 N1 Rh1 Rh1 -109(7) . 2_755
