#------------------------------------------------------------------------------
#$Date: 2017-09-26 04:55:15 +0300 (Tue, 26 Sep 2017) $
#$Revision: 201288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547342.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_1547342
loop_
_publ_author_name
'Nam, Dongsik'
'Huh, Jihyun'
'Lee, Jiyoung'
'Kwak, Ja Hun'
'Jeong, Hu Young'
'Choi, Kyungmin'
'Choe, Wonyoung'
_publ_section_title
;
 Cross-linking Zr-based Metal-Organic Polyhedra via Postsynthetic
 Polymerization
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03847J
_journal_year                    2017
_chemical_formula_sum            'C116 H126 Cl6 N8 O40 Zr12'
_chemical_formula_weight         3579.58
_chemical_name_systematic        UMOP-1-NH2
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.748(4)
_cell_length_b                   36.748(4)
_cell_length_c                   36.748(4)
_cell_measurement_reflns_used    180633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.544
_cell_volume                     49625(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70001
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            26230
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.544
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       cubic
_exptl_crystal_F_000             14240
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.3085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1874
_reflns_number_total             2906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc03847j2.cif
_cod_data_source_block           UMOP-1-NH2
_cod_original_cell_volume        49626(17)
_cod_database_code               1547342
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.19423(11) 0.10749(16) 0.19423(11) 0.1078(19) Uani 1 2 d S T P
C2 C 0.22335(11) 0.11036(16) 0.22335(11) 0.1075(19) Uani 1 2 d S T P
C3 C 0.21263(16) 0.11049(16) 0.25952(15) 0.136(2) Uani 1 1 d . . .
C1C C 0.08640(16) 0.08640(16) 0.2325(2) 0.205(8) Uani 1 2 d S T P
H1C H 0.0970 0.0970 0.2536 0.246 Uiso 1 2 calc R U P
C2C C 0.09820(17) 0.05710(18) 0.2151(2) 0.171(3) Uani 1 1 d . . .
H2C H 0.1181 0.0420 0.2217 0.206 Uiso 1 1 calc R U .
C3C C 0.07652(18) 0.05332(13) 0.1867(2) 0.146(2) Uani 1 1 d . . .
H3C H 0.0789 0.0349 0.1688 0.175 Uiso 1 1 calc R U .
Cl1 Cl 0.0000 0.11458(6) 0.11458(6) 0.1225(9) Uani 1 4 d S T P
N1 N 0.1784(4) 0.1131(7) 0.2738(5) 0.183(13) Uani 0.25 1 d . . P
H1A H 0.1595 0.1151 0.2592 0.219 Uiso 0.25 1 calc R U P
H1B H 0.1753 0.1129 0.2975 0.219 Uiso 0.25 1 calc R U P
O1 O 0.16142(8) 0.10566(8) 0.20564(8) 0.0973(8) Uani 1 1 d . . .
O1C O 0.14394(8) 0.14394(8) 0.14394(8) 0.0897(17) Uani 1 6 d S T P
O2C O 0.07676(9) 0.13577(6) 0.13577(6) 0.0844(10) Uani 1 2 d S T P
H2C0 H 0.0520 0.1305 0.1305 0.101 Uiso 1 2 calc R U P
Zr1 Zr 0.11094(2) 0.11094(2) 0.17523(2) 0.0824(4) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -3.5084 0.5477 '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 C1 O1 128.0(5) 120 .
O1 C1 C2 115.9(3) 120 .
O1 C1 C2 115.9(3) . .
C3 C2 C3 123.0(7) . 120
C3 C2 C1 118.4(3) . .
C3 C2 C1 118.4(3) 120 .
N1 C3 C2 129.1(8) . .
N1 C3 C3 112.3(7) . 166
C2 C3 C3 118.5(3) . 166
C2C C1C C2C 107.4(9) 110 .
C2C C1C Zr1 76.4(5) 110 .
C2C C1C Zr1 76.4(5) . .
C3C C2C C1C 105.6(6) . .
C3C C2C Zr1 74.5(4) . .
C1C C2C Zr1 72.7(5) . .
C3C C3C C2C 110.6(4) 110 .
C3C C3C Zr1 76.06(14) 110 .
C2C C3C Zr1 74.9(4) . .
C1 O1 Zr1 129.2(3) . .
Zr1 O1C Zr1 108.01(15) . 9
Zr1 O1C Zr1 108.01(15) . 5
Zr1 O1C Zr1 108.01(15) 9 5
Zr1 O2C Zr1 103.69(14) . 9
O1C Zr1 O2C 73.44(12) . .
O1C Zr1 O2C 73.44(12) . 5
O2C Zr1 O2C 92.40(17) . 5
O1C Zr1 O1 80.65(13) . .
O2C Zr1 O1 153.34(11) . .
O2C Zr1 O1 86.08(11) 5 .
O1C Zr1 O1 80.65(13) . 110
O2C Zr1 O1 86.08(11) . 110
O2C Zr1 O1 153.34(11) 5 110
O1 Zr1 O1 83.58(15) . 110
O1C Zr1 C1C 155.1(2) . .
O2C Zr1 C1C 121.63(12) . .
O2C Zr1 C1C 121.63(12) 5 .
O1 Zr1 C1C 80.81(16) . .
O1 Zr1 C1C 80.81(16) 110 .
O1C Zr1 C3C 152.59(18) . .
O2C Zr1 C3C 100.3(2) . .
O2C Zr1 C3C 80.31(14) 5 .
O1 Zr1 C3C 105.6(2) . .
O1 Zr1 C3C 126.17(15) 110 .
C1C Zr1 C3C 50.3(2) . .
O1C Zr1 C3C 152.59(18) . 110
O2C Zr1 C3C 80.31(14) . 110
O2C Zr1 C3C 100.3(2) 5 110
O1 Zr1 C3C 126.17(15) . 110
O1 Zr1 C3C 105.6(2) 110 110
C1C Zr1 C3C 50.3(2) . 110
C3C Zr1 C3C 27.9(3) . 110
O1C Zr1 C2C 154.03(15) . .
O2C Zr1 C2C 128.88(17) . .
O2C Zr1 C2C 90.7(2) 5 .
O1 Zr1 C2C 77.78(18) . .
O1 Zr1 C2C 110.9(2) 110 .
C1C Zr1 C2C 30.9(2) . .
C3C Zr1 C2C 30.6(2) . .
C3C Zr1 C2C 49.03(17) 110 .
O1C Zr1 C2C 154.03(15) . 110
O2C Zr1 C2C 90.7(2) . 110
O2C Zr1 C2C 128.87(17) 5 110
O1 Zr1 C2C 110.9(2) . 110
O1 Zr1 C2C 77.78(18) 110 110
C1C Zr1 C2C 30.9(2) . 110
C3C Zr1 C2C 49.03(17) . 110
C3C Zr1 C2C 30.6(2) 110 110
C2C Zr1 C2C 50.4(3) . 110
O1C Zr1 Zr1 36.00(7) . 9
O2C Zr1 Zr1 38.16(7) . 9
O2C Zr1 Zr1 86.30(8) 5 9
O1 Zr1 Zr1 115.25(8) . 9
O1 Zr1 Zr1 76.12(8) 110 9
C1C Zr1 Zr1 149.75(2) . 9
C3C Zr1 Zr1 135.85(19) . 9
C3C Zr1 Zr1 118.46(12) 110 9
C2C Zr1 Zr1 166.33(17) . 9
C2C Zr1 Zr1 123.07(18) 110 9
O1C Zr1 Zr1 36.00(7) . 5
O2C Zr1 Zr1 86.30(8) . 5
O2C Zr1 Zr1 38.16(7) 5 5
O1 Zr1 Zr1 76.12(8) . 5
O1 Zr1 Zr1 115.25(8) 110 5
C1C Zr1 Zr1 149.75(2) . 5
C3C Zr1 Zr1 118.46(12) . 5
C3C Zr1 Zr1 135.85(19) 110 5
C2C Zr1 Zr1 123.07(18) . 5
C2C Zr1 Zr1 166.33(17) 110 5
Zr1 Zr1 Zr1 60.0 9 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.278(4) 120
C1 O1 1.278(4) .
C1 C2 1.517(8) .
C2 C3 1.386(6) .
C2 C3 1.386(6) 120
C3 N1 1.365(16) .
C3 C3 1.447(10) 166
C1C C2C 1.325(9) 110
C1C C2C 1.325(9) .
C1C Zr1 2.462(8) .
C2C C3C 1.320(9) .
C2C Zr1 2.507(6) .
C3C C3C 1.206(11) 110
C3C Zr1 2.502(5) .
O1 Zr1 2.174(3) .
O1C Zr1 2.065(2) .
O1C Zr1 2.065(2) 9
O1C Zr1 2.065(2) 5
O2C Zr1 2.124(2) .
O2C Zr1 2.125(2) 9
Zr1 O2C 2.125(2) 5
Zr1 O1 2.174(3) 110
Zr1 C3C 2.502(5) 110
Zr1 C2C 2.507(6) 110
Zr1 Zr1 3.3411(10) 9
Zr1 Zr1 3.3411(10) 5
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 -0.019 -0.045 -0.024 26452 4404 ' '
2 0.250 0.250 0.250 329 110 ' '
3 0.750 0.250 0.250 329 110 ' '
4 0.250 0.250 0.750 329 110 ' '
5 0.750 0.250 0.750 329 110 ' '
6 0.250 0.750 0.250 329 110 ' '
7 0.750 0.750 0.250 329 110 ' '
8 0.250 0.750 0.750 329 110 ' '
9 0.750 0.750 0.750 329 110 ' '
