#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104055.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_4104055
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         'C29 H26 Cd O5.25, 4O'
_chemical_formula_sum            'C29 H26 Cd O9.25'
_chemical_formula_weight         634.90
_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                   48.325(6)
_cell_length_b                   48.325(6)
_cell_length_c                   48.325(6)
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.39
_cell_volume                     112854(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.90002
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54902
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             30912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000064(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0674
_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)+(0.1361P)²+535.0861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                2471
_reflns_number_total             2911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808995d_si_002_02.cif
_cod_data_source_block           1a
_cod_original_cell_volume        112853(23)
_cod_database_code               4104055
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
Cd1 Cd 0.0000 0.201490(12) 0.223449(12) 0.0516(4) Uani 1 2 d S
O1 O 0.02968(8) 0.23486(8) 0.20635(9) 0.0668(11) Uani 1 1 d .
O2 O -0.03308(8) 0.16972(8) 0.23855(8) 0.0609(11) Uani 1 1 d .
O3 O 0.0000 0.2500 0.2500 0.82(9) Uiso 1 8 d S
O4 O 0.0000 0.18103(19) 0.18148(17) 0.100(2) Uani 1 2 d S
O5 O 0.0875(4) 0.2500 0.2500 0.283(13) Uani 1 4 d S
O6 O 0.0411(4) 0.2500 0.2500 0.236(9) Uani 1 4 d S
O7 O 0.0000 0.2007(6) 0.1291(5) 0.371(17) Uani 1 2 d S
O8A O -0.0172(4) 0.1138(4) 0.2379(6) 0.272(13) Uani 0.50 1 d P
O8B O 0.0678(11) 0.2613(15) 0.0700(12) 0.54(5) Uani 0.50 1 d P
C1 C 0.04010(11) 0.24054(13) 0.18248(13) 0.0575(16) Uani 1 1 d .
C2 C 0.06201(12) 0.22167(12) 0.17121(13) 0.0618(16) Uani 1 1 d .
C3 C 0.07090(12) 0.19871(12) 0.18598(14) 0.0674(17) Uani 1 1 d .
H3 H 0.0623 0.1938 0.2029 0.081 Uiso 1 1 calc R
C4 C 0.09245(12) 0.18315(13) 0.17562(13) 0.0660(17) Uani 1 1 d .
C5 C 0.10580(12) 0.18974(13) 0.15103(13) 0.0639(16) Uani 1 1 d .
C6 C 0.09622(13) 0.21265(13) 0.13590(14) 0.0707(17) Uani 1 1 d .
H6 H 0.1046 0.2174 0.1188 0.085 Uiso 1 1 calc R
C7 C 0.07462(12) 0.22808(12) 0.14611(13) 0.0649(17) Uani 1 1 d .
H7 H 0.0681 0.2435 0.1358 0.078 Uiso 1 1 calc R
C8 C 0.10417(13) 0.15723(14) 0.18853(14) 0.0725(19) Uani 1 1 d .
C9 C 0.12846(13) 0.16942(13) 0.14639(13) 0.0659(18) Uani 1 1 d .
C10 C 0.14966(13) 0.16822(13) 0.12719(13) 0.0652(18) Uani 1 1 d .
C11 C 0.08039(17) 0.13512(17) 0.1891(2) 0.102(3) Uani 1 1 d .
H11A H 0.0872 0.1186 0.1990 0.122 Uiso 1 1 calc R
H11B H 0.0647 0.1427 0.1999 0.122 Uiso 1 1 calc R
C12 C 0.0693(2) 0.1258(2) 0.1604(2) 0.140(4) Uani 1 1 d .
H12A H 0.0597 0.1413 0.1516 0.211 Uiso 1 1 calc R
H12B H 0.0564 0.1104 0.1629 0.211 Uiso 1 1 calc R
H12C H 0.0848 0.1199 0.1488 0.211 Uiso 1 1 calc R
C13 C 0.11587(18) 0.16486(16) 0.21744(15) 0.095(2) Uani 1 1 d .
H13A H 0.1005 0.1720 0.2290 0.113 Uiso 1 1 calc R
H13B H 0.1229 0.1478 0.2263 0.113 Uiso 1 1 calc R
C14 C 0.13907(18) 0.1864(2) 0.21710(18) 0.111(3) Uani 1 1 d .
H14A H 0.1551 0.1788 0.2073 0.167 Uiso 1 1 calc R
H14B H 0.1443 0.1910 0.2361 0.167 Uiso 1 1 calc R
H14C H 0.1326 0.2031 0.2076 0.167 Uiso 1 1 calc R
C15 C 0.0000 0.1582(7) 0.1759(7) 0.31(2) Uani 1 2 d S
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'
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
O4 Cd1 O1 89.1(2) . .
O4 Cd1 O1 89.1(2) . 100
O1 Cd1 O1 76.7(2) . 100
O4 Cd1 O2 89.6(2) . 100
O1 Cd1 O2 98.38(13) . 100
O1 Cd1 O2 174.95(14) 100 100
O4 Cd1 O2 89.6(2) . .
O1 Cd1 O2 174.95(14) . .
O1 Cd1 O2 98.38(13) 100 .
O2 Cd1 O2 86.49(19) 100 .
O4 Cd1 O1 140.39(14) . 188_556
O1 Cd1 O1 125.61(19) . 188_556
O1 Cd1 O1 82.3(2) 100 188_556
O2 Cd1 O1 101.79(15) 100 188_556
O2 Cd1 O1 54.06(14) . 188_556
O4 Cd1 O1 140.39(14) . 89_445
O1 Cd1 O1 82.3(2) . 89_445
O1 Cd1 O1 125.61(19) 100 89_445
O2 Cd1 O1 54.06(14) 100 89_445
O2 Cd1 O1 101.79(15) . 89_445
O1 Cd1 O1 70.54(19) 188_556 89_445
C1 O1 Cd1 135.3(4) . .
C1 O1 Cd1 88.2(3) . 161_565
Cd1 O1 Cd1 103.97(15) . 161_565
C1 O2 Cd1 96.7(4) 188_556 .
C15 O4 Cd1 130(2) . .
O2 C1 O1 121.0(5) 161_565 .
O2 C1 C2 120.8(6) 161_565 .
O1 C1 C2 118.1(6) . .
C3 C2 C7 119.4(5) . .
C3 C2 C1 121.2(6) . .
C7 C2 C1 119.3(5) . .
C4 C3 C2 118.9(5) . .
C3 C4 C5 122.4(5) . .
C3 C4 C8 125.9(5) . .
C5 C4 C8 111.7(5) . .
C4 C5 C6 118.2(5) . .
C4 C5 C9 108.7(5) . .
C6 C5 C9 133.1(6) . .
C7 C6 C5 119.4(6) . .
C6 C7 C2 121.6(6) . .
C4 C8 C10 101.9(5) . 5
C4 C8 C13 108.2(6) . .
C10 C8 C13 111.7(6) 5 .
C4 C8 C11 107.3(6) . .
C10 C8 C11 112.4(6) 5 .
C13 C8 C11 114.4(6) . .
C10 C9 C10 120.1(6) . 5
C10 C9 C5 132.4(5) . .
C10 C9 C5 107.4(5) 5 .
C9 C10 C9 119.9(6) . 9
C9 C10 C8 129.7(5) . 9
C9 C10 C8 110.3(5) 9 9
C12 C11 C8 115.9(7) . .
C14 C13 C8 114.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.256(7) .
Cd1 O1 2.311(4) .
Cd1 O1 2.311(4) 100
Cd1 O2 2.333(4) 100
Cd1 O2 2.333(4) .
Cd1 O1 2.484(4) 188_556
Cd1 O1 2.484(4) 89_445
O1 C1 1.288(7) .
O1 Cd1 2.484(4) 161_565
O2 C1 1.231(7) 188_556
O4 C15 1.14(3) .
O8A O8A 1.66(4) 100
O8B O8B 1.10(15) 70_454
C1 O2 1.231(7) 161_565
C1 C2 1.500(8) .
C2 C3 1.387(8) .
C2 C7 1.392(9) .
C3 C4 1.379(8) .
C4 C5 1.389(8) .
C4 C8 1.510(9) .
C5 C6 1.405(8) .
C5 C9 1.488(8) .
C6 C7 1.374(9) .
C8 C10 1.528(9) 5
C8 C13 1.552(10) .
C8 C11 1.569(11) .
C9 C10 1.383(8) .
C9 C10 1.424(7) 5
C10 C9 1.424(7) 9
C10 C8 1.528(9) 9
C11 C12 1.550(12) .
C13 C14 1.529(12) .
