#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104059.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_4104059
loop_
_publ_author_name
'Sunirban Das'
'Hyunuk Kim'
'Kimoon Kim'
_publ_section_title
;
 Metathesis in Single Crystal: Complete and Reversible Exchange of Metal
 Ions Constituting the Frameworks of Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3814
_journal_page_last               3815
_journal_paper_doi               10.1021/ja808995d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C28 H26 Cd0.76 O5.25 Pb0.24, 1.5O'
_chemical_formula_sum            'C28 H26 Cd0.76 O6.75 Pb0.24'
_chemical_formula_weight         605.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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            96
_cell_length_a                   48.686(6)
_cell_length_b                   48.686(6)
_cell_length_c                   48.686(6)
_cell_measurement_reflns_used    3360
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.60
_cell_volume                     115402(2)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'PAL 4A MXW Beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            62067
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    0.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             29199
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.000137(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0800
_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)+(0.1855P)²+102.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                2837
_reflns_number_total             3360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808995d_si_002_06.cif
_cod_data_source_block           1-10m
_cod_original_cell_volume        115401(23)
_cod_database_code               4104059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-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
Pb1 Pb 0.30800(19) 0.2193(2) 0.0000 0.059(3) Uani 0.08 2 d SP
Pb2 Pb 0.5000 0.18488(13) 0.21432(16) 0.0747(18) Uani 0.16 2 d SP
Cd1 Cd 0.5000 0.19908(4) 0.22418(3) 0.0756(7) Uani 0.76 2 d SP
O1 O 0.46901(11) 0.19920(15) 0.26115(12) 0.1507(18) Uani 1 1 d .
O2 O 0.46523(11) 0.16180(14) 0.23722(13) 0.1529(19) Uani 1 1 d .
O3 O 0.5000 0.2500 0.2500 0.157(5) Uani 1 8 d S
C1 C 0.45780(13) 0.17549(18) 0.25742(17) 0.120(2) Uani 1 1 d .
C2 C 0.43584(13) 0.16641(17) 0.27575(13) 0.1134(19) Uani 1 1 d .
C3 C 0.42761(13) 0.18235(17) 0.29792(14) 0.119(2) Uani 1 1 d .
H3 H 0.4365 0.1993 0.3017 0.143 Uiso 1 1 calc R
C4 C 0.40638(12) 0.17328(14) 0.31439(13) 0.1100(18) Uani 1 1 d .
C5 C 0.39210(13) 0.14942(14) 0.30855(12) 0.1091(17) Uani 1 1 d .
C6 C 0.40102(14) 0.13364(15) 0.28682(13) 0.1156(18) Uani 1 1 d .
H6 H 0.3920 0.1168 0.2829 0.139 Uiso 1 1 calc R
C7 C 0.42240(13) 0.14160(15) 0.27093(14) 0.117(2) Uani 1 1 d .
H7 H 0.4283 0.1301 0.2563 0.140 Uiso 1 1 calc R
C8 C 0.39573(15) 0.18726(14) 0.34009(15) 0.1162(19) Uani 1 1 d .
C9 C 0.37216(13) 0.16830(14) 0.34801(12) 0.1075(17) Uani 1 1 d .
C10 C 0.36976(13) 0.14642(13) 0.32925(13) 0.1072(18) Uani 1 1 d .
C11 C 0.41969(17) 0.1864(2) 0.36144(18) 0.152(3) Uani 1 1 d .
H11A H 0.4352 0.1974 0.3542 0.183 Uiso 1 1 calc R
H11B H 0.4134 0.1953 0.3786 0.183 Uiso 1 1 calc R
C12 C 0.4303(2) 0.1573(2) 0.3685(2) 0.171(4) Uani 1 1 d .
H12A H 0.4148 0.1455 0.3735 0.256 Uiso 1 1 calc R
H12B H 0.4432 0.1584 0.3839 0.256 Uiso 1 1 calc R
H12C H 0.4397 0.1496 0.3524 0.256 Uiso 1 1 calc R
C13 C 0.38579(19) 0.21624(17) 0.33337(18) 0.147(3) Uani 1 1 d .
H13A H 0.4015 0.2270 0.3262 0.176 Uiso 1 1 calc R
H13B H 0.3796 0.2251 0.3506 0.176 Uiso 1 1 calc R
C14 C 0.3622(2) 0.21732(19) 0.3122(3) 0.172(4) Uani 1 1 d .
H14A H 0.3666 0.2053 0.2967 0.258 Uiso 1 1 calc R
H14B H 0.3599 0.2362 0.3057 0.258 Uiso 1 1 calc R
H14C H 0.3451 0.2111 0.3209 0.258 Uiso 1 1 calc R
O4 O 0.4528(4) 0.2500 0.2500 0.207(6) Uiso 1 4 d S
O5 O 0.5000 0.1108(12) 0.2840(10) 0.35(2) Uiso 0.50 2 d SP
O6 O 0.5000 0.1987(7) 0.1349(8) 0.274(15) Uiso 0.50 2 d SP
O7 O 0.5000 0.1187(8) 0.1959(6) 0.257(13) Uiso 0.50 2 d SP
O8 O 0.5000 0.1489(13) 0.1723(14) 0.42(3) Uiso 0.50 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0028 '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'
O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.7419 1.8394 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -8.3739 9.2368 '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 Pb1 O2 89.4(5) 58 155_554
O2 Pb1 O1 51.7(3) 58 58
O2 Pb1 O1 102.1(5) 155_554 58
O2 Pb1 O1 102.1(5) 58 155_554
O2 Pb1 O1 51.7(3) 155_554 155_554
O1 Pb1 O1 72.2(4) 58 155_554
Pb1 Pb2 Cd1 0(2) 79 .
Pb1 Pb2 O2 97.0(19) 79 .
Cd1 Pb2 O2 97.1(5) . .
Pb1 Pb2 O2 97.0(19) 79 100_655
Cd1 Pb2 O2 97.1(5) . 100_655
O2 Pb2 O2 93.8(4) . 100_655
Pb1 Pb2 O8 165(3) 79 .
Cd1 Pb2 O8 165.4(16) . .
O2 Pb2 O8 92.9(10) . .
O2 Pb2 O8 92.9(10) 100_655 .
Pb1 Cd1 Pb2 0(2) 79 .
Pb1 Cd1 O1 116.0(13) 79 100_655
Pb2 Cd1 O1 116.1(5) . 100_655
Pb1 Cd1 O1 116.0(13) 79 .
Pb2 Cd1 O1 116.1(5) . .
O1 Cd1 O1 80.0(3) 100_655 .
Pb1 Cd1 O2 63.8(12) 79 .
Pb2 Cd1 O2 63.9(5) . .
O1 Cd1 O2 103.7(2) 100_655 .
O1 Cd1 O2 52.2(2) . .
Pb1 Cd1 O2 63.8(12) 79 100_655
Pb2 Cd1 O2 63.9(5) . 100_655
O1 Cd1 O2 52.2(2) 100_655 100_655
O1 Cd1 O2 103.7(2) . 100_655
O2 Cd1 O2 82.7(3) . 100_655
C1 O1 Cd1 99.3(5) . .
C1 O1 Pb1 90.9(5) . 79
Cd1 O1 Pb1 8.47(17) . 79
C1 O2 Pb2 109.5(5) . .
C1 O2 Pb1 99.5(5) . 79
Pb2 O2 Pb1 10.0(2) . 79
C1 O2 Cd1 90.5(5) . .
Pb2 O2 Cd1 19.03(16) . .
Pb1 O2 Cd1 8.99(16) 79 .
O2 C1 O1 117.9(7) . .
O2 C1 C2 122.3(8) . .
O1 C1 C2 119.6(8) . .
C3 C2 C7 118.7(6) . .
C3 C2 C1 121.1(7) . .
C7 C2 C1 120.2(7) . .
C4 C3 C2 119.3(7) . .
C3 C4 C5 121.7(6) . .
C3 C4 C8 126.3(6) . .
C5 C4 C8 112.0(5) . .
C6 C5 C4 117.9(6) . .
C6 C5 C10 134.0(6) . .
C4 C5 C10 108.1(5) . .
C7 C6 C5 121.5(7) . .
C6 C7 C2 120.9(6) . .
C4 C8 C9 101.2(5) . .
C4 C8 C13 110.3(6) . .
C9 C8 C13 112.1(6) . .
C4 C8 C11 106.3(6) . .
C9 C8 C11 112.2(6) . .
C13 C8 C11 113.9(6) . .
C10 C9 C10 120.2(7) 84 .
C10 C9 C8 128.9(5) 84 .
C10 C9 C8 110.9(5) . .
C9 C10 C9 119.8(6) 30 .
C9 C10 C5 132.4(6) 30 .
C9 C10 C5 107.7(5) . .
C12 C11 C8 115.0(7) . .
C8 C13 C14 114.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.406(10) 58
Pb1 O2 2.406(10) 155_554
Pb1 O1 2.561(10) 58
Pb1 O1 2.561(10) 155_554
Pb2 Pb1 0.422(9) 79
Pb2 Cd1 0.842(6) .
Pb2 O2 2.318(8) .
Pb2 O2 2.318(8) 100_655
Pb2 O8 2.69(7) .
Cd1 Pb1 0.419(6) 79
Cd1 O1 2.348(6) 100_655
Cd1 O1 2.349(6) .
Cd1 O2 2.562(6) .
Cd1 O2 2.562(6) 100_655
O1 C1 1.290(9) .
O1 Pb1 2.560(10) 79
O2 C1 1.242(9) .
O2 Pb1 2.406(10) 79
C1 C2 1.461(9) .
C2 C3 1.389(10) .
C2 C7 1.394(10) .
C3 C4 1.381(9) .
C4 C5 1.384(9) .
C4 C8 1.516(9) .
C5 C6 1.378(9) .
C5 C10 1.490(9) .
C6 C7 1.353(9) .
C8 C9 1.522(9) .
C8 C13 1.527(11) .
C8 C11 1.563(12) .
C9 C10 1.398(8) 84
C9 C10 1.408(8) .
C10 C9 1.398(8) 30
C11 C12 1.544(13) .
C13 C14 1.542(14) .
O5 O6 1.44(6) 89_445
O6 O5 1.44(6) 161_665
