#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/79/4107963.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_4107963
loop_
_publ_author_name
'Kristine K. Tanabe'
'Zhenqiang Wang'
'Seth M. Cohen'
_publ_section_title
;
 Systematic Functionalization of a Metal-Organic Framework via a
 Postsynthetic Modification Approach
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8508
_journal_page_last               8517
_journal_paper_doi               10.1021/ja801848j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40.80 H46.20 N3 O14.20 Zn4'
_chemical_formula_sum            'C40.8 H46.2 N3 O14.2 Zn4'
_chemical_formula_weight         1067.29
_chemical_name_common            IRMOF-3-AM13
_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   none
_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                   25.7691(17)
_cell_length_b                   25.7691(17)
_cell_length_c                   25.7691(17)
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.62
_cell_volume                     17112(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.1 (Bruker, 2006)'
_computing_data_reduction        'sAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       ωφ
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3216
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.7327
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    0.829
_exptl_crystal_description       block
_exptl_crystal_F_000             4365
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;
;
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0368
_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)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                595
_reflns_number_total             701
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja801848j-file003.cif
_cod_data_source_block           kkt02squeeze
_cod_original_formula_sum        'C40.80 H46.20 N3 O14.20 Zn4'
_cod_database_code               4107963
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
Zn1 Zn 0.206599(13) 0.206599(13) 0.206599(13) 0.0358(4) Uani 1 6 d S
O1 O 0.21941(7) 0.21941(7) 0.13405(9) 0.0691(8) Uani 1 2 d S
O2 O 0.2500 0.2500 0.2500 0.0389(14) Uani 1 24 d S
C1 C 0.2500 0.2500 0.11129(15) 0.0584(12) Uani 1 4 d S
C2 C 0.2557(4) 0.2443(4) 0.05409(19) 0.044(4) Uani 0.50 2 d SP
C3 C 0.2091(2) 0.2268(2) 0.02663(17) 0.064(3) Uani 0.50 1 d P
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O1 107.65(8) . 9
O1 Zn1 O1 107.65(8) . 5
O1 Zn1 O1 107.64(8) 9 5
O1 Zn1 O2 111.24(8) . .
O1 Zn1 O2 111.24(8) 9 .
O1 Zn1 O2 111.24(8) 5 .
C1 O1 Zn1 131.8(2) . .
Zn1 O2 Zn1 109.5 74 28
Zn1 O2 Zn1 109.5 74 51
Zn1 O2 Zn1 109.5 28 51
Zn1 O2 Zn1 109.5 74 .
Zn1 O2 Zn1 109.5 28 .
Zn1 O2 Zn1 109.5 51 .
O1 C1 O1 124.5(4) 74 .
O1 C1 C2 117.5(2) 74 74
O1 C1 C2 117.5(2) . 74
O1 C1 C2 117.5(2) 74 .
O1 C1 C2 117.5(2) . .
C2 C2 C3 94.8(8) 74 110
C2 C2 C3 94.7(8) 74 74
C3 C2 C3 117.0(6) 110 74
C2 C2 C3 68.7(6) 74 .
C3 C2 C3 117.4(5) 74 .
C2 C2 C3 68.7(6) 74 181
C3 C2 C3 117.4(5) 110 181
C3 C2 C3 105.7(7) . 181
C2 C2 C1 81.9(6) 74 .
C3 C2 C1 121.5(3) 110 .
C3 C2 C1 121.5(3) 74 .
C3 C2 C1 115.3(6) . .
C3 C2 C1 115.3(6) 181 .
C2 C3 C3 121.1(2) 74 98
C3 C3 C2 118.9(3) 98 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.927(2) .
Zn1 O1 1.927(2) 9
Zn1 O1 1.927(2) 5
Zn1 O2 1.9371(6) .
O1 C1 1.260(3) .
O2 Zn1 1.9370(6) 74
O2 Zn1 1.9371(6) 28
O2 Zn1 1.9371(6) 51
C1 O1 1.260(3) 74
C1 C2 1.489(7) 74
C1 C2 1.489(7) .
C2 C2 0.42(3) 74
C2 C3 1.370(5) 110
C2 C3 1.370(5) 74
C2 C3 1.466(8) .
C2 C3 1.466(8) 181
C3 C2 1.370(5) 74
C3 C3 1.373(9) 98
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 Zn1 O1 C1 -122.11(9) 9 .
O1 Zn1 O1 C1 122.11(9) 5 .
O2 Zn1 O1 C1 0.0 . .
O1 Zn1 O2 Zn1 0.0 . 74
O1 Zn1 O2 Zn1 120.0 9 74
O1 Zn1 O2 Zn1 -120.0 5 74
O1 Zn1 O2 Zn1 120.0 . 28
O1 Zn1 O2 Zn1 -120.0 9 28
O1 Zn1 O2 Zn1 0.0 5 28
O1 Zn1 O2 Zn1 -120.0 . 51
O1 Zn1 O2 Zn1 0.0 9 51
O1 Zn1 O2 Zn1 120.0 5 51
Zn1 O1 C1 O1 0.0 . 74
Zn1 O1 C1 C2 -170.9(7) . 74
Zn1 O1 C1 C2 170.9(7) . .
O1 C1 C2 C2 -94.2(3) 74 74
O1 C1 C2 C2 94.2(3) . 74
O1 C1 C2 C3 175.1(10) 74 110
O1 C1 C2 C3 3.6(16) . 110
C2 C1 C2 C3 -90.6(13) 74 110
O1 C1 C2 C3 -3.6(16) 74 74
O1 C1 C2 C3 -175.1(10) . 74
C2 C1 C2 C3 90.6(13) 74 74
O1 C1 C2 C3 -156.0(6) 74 .
O1 C1 C2 C3 32.4(12) . .
C2 C1 C2 C3 -61.8(9) 74 .
O1 C1 C2 C3 -32.4(12) 74 181
O1 C1 C2 C3 156.0(6) . 181
C2 C1 C2 C3 61.8(9) 74 181
C3 C2 C3 C2 179.999(5) 110 74
C3 C2 C3 C2 -84.1(11) 74 74
C3 C2 C3 C2 -59.1(8) 181 74
C1 C2 C3 C2 69.5(9) . 74
C2 C2 C3 C3 102.4(3) 74 98
C3 C2 C3 C3 -77.6(3) 110 98
C3 C2 C3 C3 18.3(14) 74 98
C3 C2 C3 C3 43.3(10) 181 98
C1 C2 C3 C3 171.9(6) . 98
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 -0.014 -0.006 -0.005 12894 3216 ' '
