#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119786.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_4119786
loop_
_publ_author_name
'Dong-Xu Xue'
'Amy J. Cairns'
'Youssef Belmabkhout'
'Lukasz Wojtas'
'Yunling Liu'
'Mohamed H. Alkordi'
'Mohamed Eddaoudi'
_publ_section_title
;
 Tunable Rare-Earth fcu-MOFs: A Platform for Systematic Enhancement of CO2
 Adsorption Energetics and Uptake
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7660
_journal_page_last               7667
_journal_paper_doi               10.1021/ja401429x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C84 H42 F6 O38 Tb6'
_chemical_formula_weight         2726.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            4
_cell_length_a                   27.5127(12)
_cell_length_b                   27.5127(12)
_cell_length_c                   27.5127(12)
_cell_measurement_temperature    100(2)
_cell_volume                     20825.7(16)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_source         'Incoatec I\mS microfocus x-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20823
_diffrn_reflns_theta_full        63.44
_diffrn_reflns_theta_max         63.44
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_T_max  0.4290
_exptl_absorpt_correction_T_min  0.4290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         917
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0402
_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)+(0.0673P)²+183.8919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                858
_reflns_number_total             917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401429x_si_007.cif
_cod_data_source_block           TbFBPDC
_cod_database_code               4119786
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, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'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, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+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, -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+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'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+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-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, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-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, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+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, 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+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-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+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.100405(19) 1.0000 0.0000 0.0325(3) Uani 1 8 d S . .
C1 C 0.1203(2) 0.8797(2) 0.0000 0.085(4) Uani 1 4 d SD . .
C2 C 0.1583(3) 0.8420(3) 0.0116(5) 0.066(5) Uani 0.50 2 d SPDU A -1
C3 C 0.2078(3) 0.8532(4) 0.0126(3) 0.139(7) Uani 0.50 1 d PDU A -1
H3 H 0.2170 0.8865 0.0121 0.167 Uiso 0.38 1 calc PR A -1
F1 F 0.2230(9) 0.9002(6) 0.0121(5) 0.208 Uiso 0.13 1 d PD B -1
C4 C 0.2449(4) 0.8180(3) 0.0142(4) 0.132(7) Uani 0.50 1 d PDU A -1
H4 H 0.2782 0.8270 0.0149 0.158 Uiso 0.50 1 calc PR A -1
C5 C 0.23079(16) 0.76928(16) 0.0147(6) 0.097(7) Uani 0.50 2 d SPDU A -1
O2 O 0.04628(9) 1.04628(9) 0.04628(9) 0.0151(10) Uani 1 6 d S . .
O3 O 0.1978(7) 1.0000 0.0000 0.170(7) Uani 1 8 d S . .
O12 O 0.13637(17) 0.92325(18) 0.0000 0.0720(14) Uani 1 2 d S A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O12 Tb1 O12 79.63(10) 17_566 .
O12 Tb1 O12 79.63(10) 17_566 99_575
O12 Tb1 O12 129.8(3) . 99_575
O12 Tb1 O12 129.8(3) 17_566 115_564
O12 Tb1 O12 79.63(10) . 115_564
O12 Tb1 O12 79.63(10) 99_575 115_564
O12 Tb1 O2 139.81(7) 17_566 4_575
O12 Tb1 O2 77.11(13) . 4_575
O12 Tb1 O2 139.81(7) 99_575 4_575
O12 Tb1 O2 77.11(13) 115_564 4_575
O12 Tb1 O2 77.11(13) 17_566 99_575
O12 Tb1 O2 77.11(13) . 99_575
O12 Tb1 O2 139.81(7) 99_575 99_575
O12 Tb1 O2 139.81(7) 115_564 99_575
O2 Tb1 O2 66.04(11) 4_575 99_575
O12 Tb1 O2 139.81(7) 17_566 98
O12 Tb1 O2 139.81(7) . 98
O12 Tb1 O2 77.11(13) 99_575 98
O12 Tb1 O2 77.11(13) 115_564 98
O2 Tb1 O2 66.04(11) 4_575 98
O2 Tb1 O2 100.8(2) 99_575 98
O12 Tb1 O2 77.11(13) 17_566 .
O12 Tb1 O2 139.81(7) . .
O12 Tb1 O2 77.11(13) 99_575 .
O12 Tb1 O2 139.81(7) 115_564 .
O2 Tb1 O2 100.8(2) 4_575 .
O2 Tb1 O2 66.04(11) 99_575 .
O2 Tb1 O2 66.04(11) 98 .
O12 Tb1 O3 64.89(13) 17_566 .
O12 Tb1 O3 64.89(13) . .
O12 Tb1 O3 64.89(13) 99_575 .
O12 Tb1 O3 64.89(13) 115_564 .
O2 Tb1 O3 129.59(10) 4_575 .
O2 Tb1 O3 129.59(10) 99_575 .
O2 Tb1 O3 129.59(10) 98 .
O2 Tb1 O3 129.59(10) . .
O12 Tb1 Tb1 160.11(13) 17_566 105_665
O12 Tb1 Tb1 107.46(9) . 105_665
O12 Tb1 Tb1 107.46(9) 99_575 105_665
O12 Tb1 Tb1 70.11(13) 115_564 105_665
O2 Tb1 Tb1 33.29(4) 4_575 105_665
O2 Tb1 Tb1 86.26(9) 99_575 105_665
O2 Tb1 Tb1 33.29(4) 98 105_665
O2 Tb1 Tb1 86.26(9) . 105_665
O3 Tb1 Tb1 135.0 . 105_665
O12 Tb1 Tb1 107.46(9) 17_566 101_566
O12 Tb1 Tb1 70.11(13) . 101_566
O12 Tb1 Tb1 160.11(13) 99_575 101_566
O12 Tb1 Tb1 107.46(9) 115_564 101_566
O2 Tb1 Tb1 33.29(4) 4_575 101_566
O2 Tb1 Tb1 33.29(4) 99_575 101_566
O2 Tb1 Tb1 86.26(9) 98 101_566
O2 Tb1 Tb1 86.26(9) . 101_566
O3 Tb1 Tb1 135.0 . 101_566
Tb1 Tb1 Tb1 60.0 105_665 101_566
O12 Tb1 Tb1 107.46(9) 17_566 5_564
O12 Tb1 Tb1 160.11(13) . 5_564
O12 Tb1 Tb1 70.11(13) 99_575 5_564
O12 Tb1 Tb1 107.46(9) 115_564 5_564
O2 Tb1 Tb1 86.26(9) 4_575 5_564
O2 Tb1 Tb1 86.26(9) 99_575 5_564
O2 Tb1 Tb1 33.29(4) 98 5_564
O2 Tb1 Tb1 33.29(4) . 5_564
O3 Tb1 Tb1 135.0 . 5_564
Tb1 Tb1 Tb1 60.0 105_665 5_564
Tb1 Tb1 Tb1 90.0 101_566 5_564
O12 C1 O12 130.6(8) . 109_665
O12 C1 C2 113.9(5) . .
O12 C1 C2 114.4(4) 109_665 .
O12 C1 C2 113.9(5) . 98
O12 C1 C2 114.4(4) 109_665 98
C2 C1 C2 24.5(10) . 98
C3 C2 C1 122.0(6) . .
C2 C3 C4 123.7(10) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C5 C4 C3 117.5(9) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.3 . .
Tb1 O2 Tb1 113.43(8) 5_564 9_465
Tb1 O2 Tb1 113.43(8) 5_564 .
Tb1 O2 Tb1 113.43(8) 9_465 .
C1 O12 Tb1 134.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.332(4) 17_566
Tb1 O12 2.332(4) .
Tb1 O12 2.332(4) 99_575
Tb1 O12 2.332(4) 115_564
Tb1 O2 2.3367(12) 4_575
Tb1 O2 2.3367(12) 99_575
Tb1 O2 2.3367(12) 98
Tb1 O2 2.3367(12) .
Tb1 O3 2.68(2) .
C1 O12 1.277(6) .
C1 O12 1.277(6) 109_665
C1 C2 1.508(5) .
C1 C2 1.508(5) 98
C2 C3 1.397(8) .
C3 C4 1.407(9) .
C3 H3 0.9500 .
C4 C5 1.394(9) .
C4 H4 0.9500 .
O2 Tb1 2.3367(12) 5_564
O2 Tb1 2.3367(12) 9_465
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.378 -0.006 -0.003 12664 3622 ' '
