#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112002.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_7112002
loop_
_publ_author_name
'Liangjun Li'
'Sifu Tang'
'Chao Wang'
'Xiaoxia Lv'
'Min Jiang'
'Huaizhi Wu'
'Xuebo Zhao'
_publ_section_title
;
 High gas storage capacities and stepwise adsorption in a UiO type
 metal-organic framework incorporating Lewis basic bipyridyl sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              2304
_journal_paper_doi               10.1039/c3cc48275h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C72 H36 N12 O32 Zr6'
_chemical_formula_weight         2128.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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                   26.5460(19)
_cell_length_b                   26.5460(19)
_cell_length_c                   26.5460(19)
_cell_measurement_temperature    296(2)
_cell_volume                     18707(2)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12442
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   saddabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_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         0.554
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.088
_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     46
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0567
_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)+(0.1000P)²+0.0933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                1102
_reflns_number_total             1491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48275h.txt
_cod_data_source_block           08-1
_cod_original_sg_symbol_H-M      Fm-3
_cod_database_code               7112002
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'
'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'
'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'
'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'
'-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'
'-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'
'-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'
'-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'
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 0.09341(3) 1.0000 0.5000 0.0234(3) Uani 1 4 d S
O1 O 0.04630(18) 1.04630(18) 0.45370(18) 0.070(2) Uani 1 3 d S
O2 O 0.1372(2) 0.9299(2) 0.5000 0.0720(18) Uani 1 2 d S
O3 O 0.1367(2) 1.0000 0.4292(2) 0.0746(19) Uani 1 2 d S
C1 C 0.1191(4) 0.8830(5) 0.5000 0.105(4) Uani 1 2 d S
C2 C 0.1577(5) 0.8412(5) 0.5000 0.161(3) Uani 1 2 d S
N1 N 0.2456(5) 0.8197(5) 0.5000 0.160(5) Uani 1 2 d SU
C6 C 0.2093(5) 0.8571(5) 0.5000 0.161(3) Uani 1 2 d S
H6 H 0.2180 0.8910 0.5000 0.194 Uiso 1 2 calc SR
C3 C 0.1439(5) 0.7916(5) 0.5000 0.161(3) Uani 1 2 d S
H3 H 0.1100 0.7827 0.5000 0.194 Uiso 1 2 calc SR
C4 C 0.1805(4) 0.7548(5) 0.5000 0.161(3) Uani 1 2 d S
H4 H 0.1715 0.7210 0.5000 0.194 Uiso 1 2 calc SR
C5 C 0.2295(4) 0.7684(5) 0.5000 0.161(3) 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 0.0033 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'
Zr Zr -2.9673 0.5597 '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 70.1(2) 51_575 4_576
O1 Zr1 O1 108.5(4) 51_575 50_556
O1 Zr1 O1 70.1(2) 4_576 50_556
O1 Zr1 O1 70.1(2) 51_575 .
O1 Zr1 O1 108.5(4) 4_576 .
O1 Zr1 O1 70.1(2) 50_556 .
O1 Zr1 O2 142.77(6) 51_575 51_575
O1 Zr1 O2 142.77(6) 4_576 51_575
O1 Zr1 O2 79.8(2) 50_556 51_575
O1 Zr1 O2 79.8(2) . 51_575
O1 Zr1 O2 79.8(2) 51_575 .
O1 Zr1 O2 79.8(2) 4_576 .
O1 Zr1 O2 142.77(6) 50_556 .
O1 Zr1 O2 142.77(6) . .
O2 Zr1 O2 116.0(4) 51_575 .
O1 Zr1 O3 142.60(6) 51_575 50_556
O1 Zr1 O3 79.4(2) 4_576 50_556
O1 Zr1 O3 79.4(2) 50_556 50_556
O1 Zr1 O3 142.60(6) . 50_556
O2 Zr1 O3 73.95(12) 51_575 50_556
O2 Zr1 O3 73.95(12) . 50_556
O1 Zr1 O3 79.4(2) 51_575 .
O1 Zr1 O3 142.60(6) 4_576 .
O1 Zr1 O3 142.60(6) 50_556 .
O1 Zr1 O3 79.4(2) . .
O2 Zr1 O3 73.95(12) 51_575 .
O2 Zr1 O3 73.95(12) . .
O3 Zr1 O3 117.1(4) 50_556 .
O1 Zr1 Zr1 35.03(10) 51_575 77_566
O1 Zr1 Zr1 35.03(10) 4_576 77_566
O1 Zr1 Zr1 89.59(18) 50_556 77_566
O1 Zr1 Zr1 89.59(18) . 77_566
O2 Zr1 Zr1 166.98(18) 51_575 77_566
O2 Zr1 Zr1 76.98(18) . 77_566
O3 Zr1 Zr1 111.66(12) 50_556 77_566
O3 Zr1 Zr1 111.66(12) . 77_566
O1 Zr1 Zr1 35.03(10) 51_575 69_665
O1 Zr1 Zr1 89.59(18) 4_576 69_665
O1 Zr1 Zr1 89.59(18) 50_556 69_665
O1 Zr1 Zr1 35.03(10) . 69_665
O2 Zr1 Zr1 111.99(12) 51_575 69_665
O2 Zr1 Zr1 111.99(12) . 69_665
O3 Zr1 Zr1 166.47(18) 50_556 69_665
O3 Zr1 Zr1 76.47(18) . 69_665
Zr1 Zr1 Zr1 60.0 77_566 69_665
O1 Zr1 Zr1 89.59(18) 51_575 21_455
O1 Zr1 Zr1 35.03(10) 4_576 21_455
O1 Zr1 Zr1 35.03(10) 50_556 21_455
O1 Zr1 Zr1 89.59(18) . 21_455
O2 Zr1 Zr1 111.99(12) 51_575 21_455
O2 Zr1 Zr1 111.99(12) . 21_455
O3 Zr1 Zr1 76.47(18) 50_556 21_455
O3 Zr1 Zr1 166.47(18) . 21_455
Zr1 Zr1 Zr1 60.0 77_566 21_455
Zr1 Zr1 Zr1 90.0 69_665 21_455
O1 Zr1 Zr1 89.59(18) 51_575 29_464
O1 Zr1 Zr1 89.59(18) 4_576 29_464
O1 Zr1 Zr1 35.03(10) 50_556 29_464
O1 Zr1 Zr1 35.03(10) . 29_464
O2 Zr1 Zr1 76.98(18) 51_575 29_464
O2 Zr1 Zr1 166.98(18) . 29_464
O3 Zr1 Zr1 111.66(12) 50_556 29_464
O3 Zr1 Zr1 111.66(12) . 29_464
Zr1 Zr1 Zr1 90.0 77_566 29_464
Zr1 Zr1 Zr1 60.0 69_665 29_464
Zr1 Zr1 Zr1 60.0 21_455 29_464
Zr1 O1 Zr1 109.9(2) 69_665 29_464
Zr1 O1 Zr1 109.9(2) 69_665 .
Zr1 O1 Zr1 109.9(2) 29_464 .
C1 O2 Zr1 126.9(6) . .
C1 O3 Zr1 126.3(6) 69_665 .
O2 C1 O3 133.3(8) . 77_566
O2 C1 C2 116.1(10) . .
O3 C1 C2 110.5(11) 77_566 .
C3 C2 C6 122.6(11) . .
C3 C2 C1 121.7(12) . .
C6 C2 C1 115.7(11) . .
C6 N1 C5 118.4(12) . .
N1 C6 C2 117.1(12) . .
C2 C3 C4 119.5(12) . .
C5 C4 C3 119.5(13) . .
C4 C5 N1 122.8(11) . .
C4 C5 C5 122.7(16) . 85_566
N1 C5 C5 114.5(15) . 85_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.141(3) 51_575
Zr1 O1 2.141(3) 4_576
Zr1 O1 2.141(3) 50_556
Zr1 O1 2.141(3) .
Zr1 O2 2.193(5) 51_575
Zr1 O2 2.193(5) .
Zr1 O3 2.203(5) 50_556
Zr1 O3 2.203(5) .
Zr1 Zr1 3.5069(10) 77_566
Zr1 Zr1 3.5069(10) 69_665
Zr1 Zr1 3.5069(10) 21_455
Zr1 Zr1 3.5069(10) 29_464
O1 Zr1 2.141(3) 69_665
O1 Zr1 2.141(3) 29_464
O2 C1 1.335(14) .
O3 C1 1.384(14) 69_665
C1 O3 1.384(14) 77_566
C1 C2 1.510(14) .
C2 C3 1.368(17) .
C2 C6 1.433(18) .
N1 C6 1.384(14) .
N1 C5 1.428(16) .
C3 C4 1.377(14) .
C4 C5 1.350(16) .
C5 C5 1.46(2) 85_566
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 -0.003 -0.006 -0.004 12789 3714 ' '
