#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118603.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_4118603
loop_
_publ_author_name
'Hai-Long Jiang'
'Dawei Feng'
'Tian-Fu Liu'
'Jian-Rong Li'
'Hong-Cai Zhou'
_publ_section_title
;
 Pore Surface Engineering with Controlled Loadings of Functional Groups
 via Click Chemistry in Highly Stable Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14690
_journal_page_last               14693
_journal_paper_doi               10.1021/ja3063919
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C72 H48 O16 Zr3'
_chemical_formula_weight         1442.76
_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            8
_cell_length_a                   32.657(19)
_cell_length_b                   32.657(19)
_cell_length_c                   32.657(19)
_cell_measurement_temperature    110(2)
_cell_volume                     34828(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.2593
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            107344
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.550
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.626
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0913
_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)+(0.1518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                1491
_reflns_number_total             2256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3063919_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        34829(36)
_cod_database_code               4118603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+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'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+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, 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'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+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'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+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, -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'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-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'
'-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
Zr1 Zr 0.07535(3) 0.5000 0.0000 0.0387(4) Uani 1 8 d SU
O1 O 0.03707(17) 0.46293(17) -0.03707(17) 0.084(3) Uani 1 6 d SU
O2 O 0.10818(14) 0.44135(14) 0.0000 0.0780(14) Uani 1 2 d SDU
C1 C 0.09467(17) 0.40533(17) 0.0000 0.133(4) Uani 1 4 d SDU
C2 C 0.12760(16) 0.37240(16) 0.0000 0.163(4) Uani 1 4 d SDU
C3 C 0.16871(19) 0.3834(2) 0.0000 0.199(4) Uani 1 2 d SDU
H3A H 0.1762 0.4115 0.0000 0.239 Uiso 1 2 calc SR
C4 C 0.1992(2) 0.3530(2) 0.0000 0.231(5) Uani 1 2 d SDU
H4A H 0.2274 0.3604 0.0000 0.278 Uiso 1 2 calc SR
C5 C 0.1876(2) 0.3124(2) 0.0000 0.247(5) Uani 1 4 d SDU
C6 C 0.22033(18) 0.27967(18) 0.0000 0.265(6) Uani 1 4 d SDU
C7 C 0.23495(7) 0.26505(7) 0.03718(17) 0.278(6) Uani 1 2 d SDU
C8 C 0.2184(3) 0.2816(3) 0.0777(4) 0.301(8) Uani 1 2 d SDU
H8A H 0.1981 0.3019 0.0719 0.452 Uiso 1 2 d SR
H8B H 0.2063 0.2604 0.0932 0.452 Uiso 0.50 1 d PR
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'
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 Zr1 O1 107.7(5) . 172
O1 Zr1 O1 69.6(3) . 99
O1 Zr1 O1 69.6(3) 172 99
O1 Zr1 O1 69.6(3) . 74
O1 Zr1 O1 69.6(3) 172 74
O1 Zr1 O1 107.7(5) 99 74
O1 Zr1 O2 141.85(5) . 31
O1 Zr1 O2 77.9(2) 172 31
O1 Zr1 O2 77.9(2) 99 31
O1 Zr1 O2 141.85(5) 74 31
O1 Zr1 O2 141.85(5) . 6_565
O1 Zr1 O2 77.9(2) 172 6_565
O1 Zr1 O2 141.85(5) 99 6_565
O1 Zr1 O2 77.9(2) 74 6_565
O2 Zr1 O2 76.19(11) 31 6_565
O1 Zr1 O2 77.9(2) . .
O1 Zr1 O2 141.85(5) 172 .
O1 Zr1 O2 77.9(2) 99 .
O1 Zr1 O2 141.85(5) 74 .
O2 Zr1 O2 76.19(11) 31 .
O2 Zr1 O2 121.5(3) 6_565 .
O1 Zr1 O2 77.9(2) . 29_554
O1 Zr1 O2 141.85(5) 172 29_554
O1 Zr1 O2 141.85(5) 99 29_554
O1 Zr1 O2 77.9(2) 74 29_554
O2 Zr1 O2 121.5(3) 31 29_554
O2 Zr1 O2 76.19(11) 6_565 29_554
O2 Zr1 O2 76.19(11) . 29_554
O1 Zr1 Zr1 34.83(12) . 8
O1 Zr1 Zr1 89.2(2) 172 8
O1 Zr1 Zr1 89.2(2) 99 8
O1 Zr1 Zr1 34.83(12) 74 8
O2 Zr1 Zr1 164.25(13) 31 8
O2 Zr1 Zr1 110.21(8) 6_565 8
O2 Zr1 Zr1 110.21(8) . 8
O2 Zr1 Zr1 74.25(13) 29_554 8
O1 Zr1 Zr1 34.83(12) . 170_455
O1 Zr1 Zr1 89.2(2) 172 170_455
O1 Zr1 Zr1 34.83(12) 99 170_455
O1 Zr1 Zr1 89.2(2) 74 170_455
O2 Zr1 Zr1 110.21(8) 31 170_455
O2 Zr1 Zr1 164.25(13) 6_565 170_455
O2 Zr1 Zr1 74.25(13) . 170_455
O2 Zr1 Zr1 110.21(8) 29_554 170_455
Zr1 Zr1 Zr1 60.0 8 170_455
O1 Zr1 Zr1 89.2(2) . 74
O1 Zr1 Zr1 34.83(12) 172 74
O1 Zr1 Zr1 89.2(2) 99 74
O1 Zr1 Zr1 34.83(12) 74 74
O2 Zr1 Zr1 110.21(8) 31 74
O2 Zr1 Zr1 74.25(13) 6_565 74
O2 Zr1 Zr1 164.25(13) . 74
O2 Zr1 Zr1 110.21(8) 29_554 74
Zr1 Zr1 Zr1 60.0 8 74
Zr1 Zr1 Zr1 90.0 170_455 74
O1 Zr1 Zr1 89.2(2) . 104_565
O1 Zr1 Zr1 34.83(12) 172 104_565
O1 Zr1 Zr1 34.83(12) 99 104_565
O1 Zr1 Zr1 89.2(2) 74 104_565
O2 Zr1 Zr1 74.25(13) 31 104_565
O2 Zr1 Zr1 110.21(8) 6_565 104_565
O2 Zr1 Zr1 110.21(8) . 104_565
O2 Zr1 Zr1 164.25(13) 29_554 104_565
Zr1 Zr1 Zr1 90.0 8 104_565
Zr1 Zr1 Zr1 60.0 170_455 104_565
Zr1 Zr1 Zr1 60.0 74 104_565
Zr1 O1 Zr1 110.3(2) . 8
Zr1 O1 Zr1 110.3(2) . 170_455
Zr1 O1 Zr1 110.3(2) 8 170_455
C1 O2 Zr1 130.2(5) . .
O2 C1 O2 131.1(8) 187 .
O2 C1 C2 114.4(4) 187 .
O2 C1 C2 114.4(4) . .
C3 C2 C3 120.0(8) . 187
C3 C2 C1 120.0(4) . .
C3 C2 C1 120.0(4) 187 .
C2 C3 C4 120.2(6) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C5 C4 C3 118.9(7) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C4 121.9(9) 187 .
C4 C5 C6 119.1(4) 187 .
C4 C5 C6 119.1(4) . .
C7 C6 C7 121.9(8) 99 .
C7 C6 C5 119.1(4) 99 .
C7 C6 C5 119.1(4) . .
C6 C7 C7 119.1(4) . 75
C6 C7 C8 120.9(7) . .
C7 C7 C8 120.0(6) 75 .
C7 C8 H8A 108.6 . .
C7 C8 H8B 110.7 . .
H8A C8 H8B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.120(3) .
Zr1 O1 2.120(3) 172
Zr1 O1 2.120(3) 99
Zr1 O1 2.120(3) 74
Zr1 O2 2.195(4) 31
Zr1 O2 2.195(4) 6_565
Zr1 O2 2.195(4) .
Zr1 O2 2.195(4) 29_554
Zr1 Zr1 3.480(2) 8
Zr1 Zr1 3.480(2) 170_455
Zr1 Zr1 3.480(2) 74
Zr1 Zr1 3.480(2) 104_565
O1 Zr1 2.120(3) 8
O1 Zr1 2.120(3) 170_455
O2 C1 1.257(5) .
C1 O2 1.257(5) 187
C1 C2 1.521(8) .
C2 C3 1.390(6) .
C2 C3 1.390(6) 187
C3 C4 1.406(7) .
C3 H3A 0.9500 .
C4 C5 1.381(6) .
C4 H4A 0.9500 .
C5 C4 1.381(6) 187
C5 C6 1.511(9) .
C6 C7 1.389(4) 99
C6 C7 1.389(4) .
C7 C7 1.390(7) 75
C7 C8 1.526(9) .
C8 H8A 0.9596 .
C8 H8B 0.9446 .
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 Zr1 O1 Zr1 61.1(3) 172 8
O1 Zr1 O1 Zr1 120.56(16) 99 8
O1 Zr1 O1 Zr1 1.6(5) 74 8
O2 Zr1 O1 Zr1 153.93(19) 31 8
O2 Zr1 O1 Zr1 -31.8(7) 6_565 8
O2 Zr1 O1 Zr1 -158.0(4) . 8
O2 Zr1 O1 Zr1 -79.8(3) 29_554 8
Zr1 Zr1 O1 Zr1 122.2(6) 170_455 8
Zr1 Zr1 O1 Zr1 31.1(3) 74 8
Zr1 Zr1 O1 Zr1 91.1(3) 104_565 8
O1 Zr1 O1 Zr1 -61.1(3) 172 170_455
O1 Zr1 O1 Zr1 -1.6(5) 99 170_455
O1 Zr1 O1 Zr1 -120.56(16) 74 170_455
O2 Zr1 O1 Zr1 31.8(7) 31 170_455
O2 Zr1 O1 Zr1 -153.93(19) 6_565 170_455
O2 Zr1 O1 Zr1 79.8(3) . 170_455
O2 Zr1 O1 Zr1 158.0(4) 29_554 170_455
Zr1 Zr1 O1 Zr1 -122.2(6) 8 170_455
Zr1 Zr1 O1 Zr1 -91.1(3) 74 170_455
Zr1 Zr1 O1 Zr1 -31.1(3) 104_565 170_455
O1 Zr1 O2 C1 -35.74(16) . .
O1 Zr1 O2 C1 67.6(4) 172 .
O1 Zr1 O2 C1 35.74(16) 99 .
O1 Zr1 O2 C1 -67.6(4) 74 .
O2 Zr1 O2 C1 116.04(9) 31 .
O2 Zr1 O2 C1 180.0 6_565 .
O2 Zr1 O2 C1 -116.04(9) 29_554 .
Zr1 Zr1 O2 C1 -48.89(4) 8 .
Zr1 Zr1 O2 C1 0.0 170_455 .
Zr1 Zr1 O2 C1 0.0 74 .
Zr1 Zr1 O2 C1 48.89(4) 104_565 .
Zr1 O2 C1 O2 0.0 . 187
Zr1 O2 C1 C2 180.0 . .
O2 C1 C2 C3 180.0 187 .
O2 C1 C2 C3 0.0 . .
O2 C1 C2 C3 0.0 187 187
O2 C1 C2 C3 180.0 . 187
C3 C2 C3 C4 0.0 187 .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C4 0.0 . 187
C3 C4 C5 C6 180.0 . .
C4 C5 C6 C7 90.0 187 99
C4 C5 C6 C7 -90.0 . 99
C4 C5 C6 C7 -90.0 187 .
C4 C5 C6 C7 90.0 . .
C7 C6 C7 C7 0.0 99 75
C5 C6 C7 C7 180.0 . 75
C7 C6 C7 C8 180.0 99 .
C5 C6 C7 C8 0.0 . .
