#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:10:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180171 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106793.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_7106793
loop_
_publ_author_name
'Dong Han'
'Fei-Long Jiang'
'Ming-Yan Wu'
'Lian Chen'
'Qi-Hui Chen'
'Maochun Hong'
_publ_section_title
;
 A non-interpenetrated porous metal-organic framework with high gas-uptake
 capacity
;
_journal_name_full               Chem.Commun.
_journal_page_first              9861
_journal_paper_doi               10.1039/c1cc12858b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C46 H28 N2 O8 Zn2'
_chemical_formula_weight         867.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            6
_cell_length_a                   27.7364(11)
_cell_length_b                   27.7364(11)
_cell_length_c                   27.7364(11)
_cell_measurement_reflns_used    37135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.0772
_cell_volume                     21337.8(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       -2
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4301
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0688
_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)+(0.1900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                3498
_reflns_number_total             4301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12858b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pm-3n
_cod_database_code               7106793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x, -y, -z'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x, y, -z'
'-z+1/2, y+1/2, x+1/2'
'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+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'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y-1/2, -x-1/2, -z-1/2'
'x, y, -z'
'-y-1/2, x-1/2, -z-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-x, y, z'
'-x-1/2, -z-1/2, y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'x, -y, z'
'z-1/2, -y-1/2, -x-1/2'
'-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-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'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.198741(10) 0.5000 0.0409(2) Uani 1 4 d S . .
O1 O 0.05162(4) 0.21039(5) 0.44858(4) 0.0660(4) Uani 1 1 d . . .
N1 N 0.0000 0.12589(9) 0.5000 0.0575(6) Uani 1 4 d SD . .
C1 C 0.06663(6) 0.2500 0.43337(6) 0.0561(5) Uani 1 2 d S . .
C2 C 0.10427(6) 0.2500 0.39573(6) 0.0618(6) Uani 1 2 d S . .
C7 C 0.2500 0.21509(7) 0.28491(7) 0.0722(7) Uani 1 2 d S . .
H7 H 0.2500 0.1914 0.3086 0.087 Uiso 1 2 calc SR . .
C5 C 0.17615(7) 0.2500 0.32385(7) 0.0707(7) Uani 1 2 d S . .
C4 C 0.15727(7) 0.29204(8) 0.34154(8) 0.0840(6) Uani 1 1 d . . .
H4 H 0.1682 0.3212 0.3291 0.101 Uiso 1 1 calc R . .
C3 C 0.12257(7) 0.29279(8) 0.37718(7) 0.0738(5) Uani 1 1 d . . .
H3 H 0.1113 0.3221 0.3889 0.089 Uiso 1 1 calc R . .
C6 C 0.21414(7) 0.2500 0.28586(7) 0.0740(7) Uani 1 2 d S . .
C10 C 0.0000 0.02621(14) 0.5000 0.0776(10) Uani 1 4 d SD . .
C8 C 0.0408(2) 0.1020(3) 0.5000 0.239(4) Uani 0.80 2 d SPD . .
C9 C 0.0431(2) 0.0506(2) 0.5000 0.239(4) Uani 0.80 2 d SPD . .
C12 C 0.0000 0.0521(4) 0.4582(3) 0.159(9) Uani 0.20 2 d SPD . .
C11 C 0.0000 0.1010(4) 0.4584(3) 0.159(9) Uani 0.20 2 d SPD . .
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'
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'
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
_geom_angle_publ_flag
N1 Zn1 O1 99.08(4) . 30 ?
N1 Zn1 O1 99.08(4) . . ?
O1 Zn1 O1 88.79(6) 30 . ?
N1 Zn1 O1 99.08(4) . 27_556 ?
O1 Zn1 O1 161.84(8) 30 27_556 ?
O1 Zn1 O1 88.36(6) . 27_556 ?
N1 Zn1 O1 99.08(4) . 9_556 ?
O1 Zn1 O1 88.36(6) 30 9_556 ?
O1 Zn1 O1 161.84(8) . 9_556 ?
O1 Zn1 O1 88.79(6) 27_556 9_556 ?
N1 Zn1 Zn1 180.0 . 32_666 ?
O1 Zn1 Zn1 80.92(4) 30 32_666 ?
O1 Zn1 Zn1 80.92(4) . 32_666 ?
O1 Zn1 Zn1 80.92(4) 27_556 32_666 ?
O1 Zn1 Zn1 80.92(4) 9_556 32_666 ?
C1 O1 Zn1 127.42(13) . . ?
C8 N1 C8 119.4(6) 9_556 . ?
C8 N1 C11 75.0(3) 9_556 . ?
C8 N1 C11 75.0(3) . . ?
C8 N1 C11 75.0(3) 9_556 9_556 ?
C8 N1 C11 75.0(3) . 9_556 ?
C11 N1 C11 118.3(9) . 9_556 ?
C8 N1 Zn1 120.3(3) 9_556 . ?
C8 N1 Zn1 120.3(3) . . ?
C11 N1 Zn1 120.9(4) . . ?
C11 N1 Zn1 120.9(4) 9_556 . ?
O1 C1 O1 123.3(2) . 24 ?
O1 C1 C2 118.34(11) . . ?
O1 C1 C2 118.34(11) 24 . ?
C3 C2 C3 117.3(2) 24 . ?
C3 C2 C1 121.34(11) 24 . ?
C3 C2 C1 121.34(11) . . ?
C6 C7 C6 122.7(3) 11 . ?
C6 C7 H7 118.7 11 . ?
C6 C7 H7 118.7 . . ?
C4 C5 C4 116.8(3) 24 . ?
C4 C5 C6 121.59(13) 24 . ?
C4 C5 C6 121.59(13) . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C3 C2 120.47(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C7 C6 C7 117.3(3) . 12 ?
C7 C6 C5 121.34(15) . . ?
C7 C6 C5 121.34(15) 12 . ?
C12 C10 C12 116.5(9) 9_556 . ?
C12 C10 C9 75.0(2) 9_556 . ?
C12 C10 C9 75.0(2) . . ?
C12 C10 C9 75.0(2) 9_556 9_556 ?
C12 C10 C9 75.0(2) . 9_556 ?
C9 C10 C9 120.9(6) . 9_556 ?
C12 C10 C10 121.7(4) 9_556 25_556 ?
C12 C10 C10 121.7(4) . 25_556 ?
C9 C10 C10 119.5(3) . 25_556 ?
C9 C10 C10 119.5(3) 9_556 25_556 ?
N1 C8 C9 122.9(6) . . ?
N1 C8 C11 53.4(3) . . ?
C9 C8 C11 90.8(5) . . ?
N1 C8 C11 53.4(3) . 9_556 ?
C9 C8 C11 90.8(5) . 9_556 ?
C11 C8 C11 91.1(5) . 9_556 ?
C10 C9 C8 117.0(5) . . ?
C10 C9 C12 52.2(3) . . ?
C8 C9 C12 86.8(5) . . ?
C10 C9 C12 52.2(3) . 9_556 ?
C8 C9 C12 86.8(5) . 9_556 ?
C12 C9 C12 88.2(5) . 9_556 ?
C11 C12 C10 121.6(7) . . ?
C11 C12 C9 91.2(5) . . ?
C10 C12 C9 52.8(3) . . ?
C11 C12 C9 91.2(5) . 9_556 ?
C10 C12 C9 52.8(3) . 9_556 ?
C9 C12 C9 91.8(5) . 9_556 ?
N1 C11 C12 121.1(7) . . ?
N1 C11 C8 51.6(3) . . ?
C12 C11 C8 91.1(6) . . ?
N1 C11 C8 51.6(3) . 9_556 ?
C12 C11 C8 91.1(6) . 9_556 ?
C8 C11 C8 88.9(5) . 9_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.021(3) . ?
Zn1 O1 2.0465(12) 30 ?
Zn1 O1 2.0465(12) . ?
Zn1 O1 2.0465(12) 27_556 ?
Zn1 O1 2.0465(12) 9_556 ?
Zn1 Zn1 2.8435(5) 32_666 ?
O1 C1 1.2483(16) . ?
N1 C8 1.312(6) 9_556 ?
N1 C8 1.312(6) . ?
N1 C11 1.345(9) . ?
N1 C11 1.345(9) 9_556 ?
C1 O1 1.2483(16) 24 ?
C1 C2 1.477(3) . ?
C2 C3 1.390(2) 24 ?
C2 C3 1.390(2) . ?
C7 C6 1.3883(18) 11 ?
C7 C6 1.3883(18) . ?
C7 H7 0.9300 . ?
C5 C4 1.369(3) 24 ?
C5 C4 1.369(3) . ?
C5 C6 1.490(4) . ?
C4 C3 1.380(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C6 C7 1.3883(18) 12 ?
C10 C12 1.363(9) 9_556 ?
C10 C12 1.363(9) . ?
C10 C9 1.375(7) . ?
C10 C9 1.375(7) 9_556 ?
C10 C10 1.454(8) 25_556 ?
C8 C9 1.426(8) . ?
C8 C11 1.618(7) . ?
C8 C11 1.618(7) 9_556 ?
C9 C12 1.666(7) . ?
C9 C12 1.666(7) 9_556 ?
C12 C11 1.357(11) . ?
C12 C9 1.666(7) 9_556 ?
C11 C8 1.618(7) 9_556 ?
