#------------------------------------------------------------------------------
#$Date: 2019-05-15 04:04:51 +0300 (Wed, 15 May 2019) $
#$Revision: 215155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551045.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_1551045
loop_
_publ_author_name
'Lee, Jiyoung'
'Choi, Jae Sun'
'Jeong, Nak Cheon'
'Choe, Wonyoung'
_publ_section_title
;
 Formation of Trigons in a Metal-Organic Framework: The Role of
 Metal-Organic Polyhedron Subunits as Meta-Atoms
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00513G
_journal_year                    2019
_chemical_formula_sum            'C324 H240 Cu12 N12 O108 Zn12'
_chemical_formula_weight         7576.19
_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-2018/3
_audit_update_record
;
2018-09-03 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   46.455(5)
_cell_length_b                   46.455(5)
_cell_length_c                   46.455(5)
_cell_measurement_reflns_used    169923
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      1.221
_cell_volume                     100253(19)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            122901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.221
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.502
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             15360
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.455
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1530P)²+176.0708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.2888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3362
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00513g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        100252(35)
_cod_database_code               1551045
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_disorder_group
Cu1 Cu 0.500000 0.34184(2) 0.65816(2) 0.0606(4) Uani 1 4 d S T P .
Zn1 Zn 0.500000 0.30015(2) 0.69985(2) 0.0664(4) Uani 1 4 d S T P .
C1 C 0.53850(14) 0.34922(14) 0.70472(13) 0.116(2) Uani 1 1 d . . . .
C2 C 0.56184(16) 0.36417(16) 0.71974(16) 0.151(4) Uani 1 1 d . . . .
C3 C 0.5714(2) 0.3553(2) 0.74689(19) 0.189(4) Uani 1 1 d . U . .
H3 H 0.561560 0.340058 0.756369 0.226 Uiso 1 1 calc R U . .
C4 C 0.5942(2) 0.3677(2) 0.7601(2) 0.210(4) Uani 1 1 d . U . .
H4 H 0.601321 0.359876 0.777603 0.252 Uiso 1 1 calc R U . .
C5 C 0.6077(2) 0.3923(2) 0.7478(3) 0.169(4) Uani 1 2 d S TU P .
C6 C 0.59781(17) 0.40219(17) 0.72052(19) 0.130(4) Uani 1 2 d S T P .
C7 C 0.57516(13) 0.38805(12) 0.70756(12) 0.1045(19) Uani 1 1 d . . . .
H7 H 0.568362 0.394923 0.689534 0.125 Uiso 1 1 calc R U . .
O1 O 0.52966(6) 0.35978(6) 0.68202(6) 0.0727(8) Uani 1 1 d . . . .
O2 O 0.52988(13) 0.32621(11) 0.71496(12) 0.182(3) Uani 1 1 d . U . .
N1L N 0.500000 0.26928(8) 0.73072(8) 0.0534(13) Uani 1 4 d S T P .
C1L C 0.5149(3) 0.2798(2) 0.7569(2) 0.129(6) Uani 0.5 1 d . . P 1
C2L C 0.4706(3) 0.26193(19) 0.73807(19) 0.121(8) Uani 0.5 2 d S T P 2
O1L O 0.500000 0.37493(9) 0.62507(9) 0.099(2) Uani 1 4 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'
Cu Cu 0.3320 1.2369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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 Cu1 O1 89.25(18) 100_655 19_666
O1 Cu1 O1 168.57(15) 100_655 114_566
O1 Cu1 O1 89.62(18) 19_666 114_566
O1 Cu1 O1 89.62(18) 100_655 .
O1 Cu1 O1 168.57(15) 19_666 .
O1 Cu1 O1 89.24(18) 114_566 .
O1 Cu1 O1L 95.72(8) 100_655 .
O1 Cu1 O1L 95.72(8) 19_666 .
O1 Cu1 O1L 95.72(8) 114_566 .
O1 Cu1 O1L 95.72(8) . .
O1 Cu1 Zn1 84.28(8) 100_655 .
O1 Cu1 Zn1 84.28(8) 19_666 .
O1 Cu1 Zn1 84.28(8) 114_566 .
O1 Cu1 Zn1 84.28(8) . .
O1L Cu1 Zn1 180.00(16) . .
O2 Zn1 O2 89.5(4) 19_666 114_566
O2 Zn1 O2 86.7(4) 19_666 100_655
O2 Zn1 O2 159.0(2) 114_566 100_655
O2 Zn1 O2 159.0(2) 19_666 .
O2 Zn1 O2 86.7(4) 114_566 .
O2 Zn1 O2 89.5(4) 100_655 .
O2 Zn1 N1L 100.52(12) 19_666 .
O2 Zn1 N1L 100.52(12) 114_566 .
O2 Zn1 N1L 100.52(12) 100_655 .
O2 Zn1 N1L 100.51(11) . .
O2 Zn1 Cu1 79.48(12) 19_666 .
O2 Zn1 Cu1 79.48(12) 114_566 .
O2 Zn1 Cu1 79.48(12) 100_655 .
O2 Zn1 Cu1 79.49(11) . .
N1L Zn1 Cu1 180.00(15) . .
O1 C1 O2 124.4(5) . .
O1 C1 C2 117.7(4) . .
O2 C1 C2 117.8(5) . .
C7 C2 C3 117.4(6) . .
C7 C2 C1 120.9(5) . .
C3 C2 C1 121.6(5) . .
C4 C3 C2 122.1(7) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 120.4(7) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C4 123.1(10) 109_665 .
C4 C5 C6 118.3(5) 109_665 .
C4 C5 C6 118.3(5) . .
C7 C6 C7 122.4(6) . 109_665
C7 C6 C5 118.8(3) . .
C7 C6 C5 118.8(3) 109_665 .
C6 C7 C2 122.8(5) . .
C6 C7 H7 118.6 . .
C2 C7 H7 118.6 . .
C1 O1 Cu1 123.4(3) . .
C1 O2 Zn1 128.5(4) . .
C2L N1L C2L 141.1(11) . 100_655
C2L N1L C1L 56.3(6) . 19_666
C2L N1L C1L 108.9(6) 100_655 19_666
C2L N1L C1L 108.9(6) . 114_566
C2L N1L C1L 56.3(6) 100_655 114_566
C1L N1L C1L 55.6(12) 19_666 114_566
C2L N1L C1L 56.3(6) . 100_655
C2L N1L C1L 108.9(6) 100_655 100_655
C1L N1L C1L 109.0(11) 19_666 100_655
C1L N1L C1L 139.5(8) 114_566 100_655
C1L N1L C1L 139.5(8) 19_666 .
C1L N1L C1L 109.0(11) 114_566 .
C1L N1L C1L 55.6(12) 100_655 .
C2L N1L Zn1 109.5(5) . .
C2L N1L Zn1 109.5(5) 100_655 .
C1L N1L Zn1 110.2(4) 19_666 .
C1L N1L Zn1 110.2(4) 114_566 .
C1L N1L Zn1 110.2(4) 100_655 .
C1L N1L Zn1 110.2(4) . .
C1L C1L N1L 62.2(6) 100_655 .
C1L C1L C1L 89.998(3) 100_655 139_545
N1L C1L C1L 110.2(4) . 139_545
N1L C2L C2L 109.5(5) . 28_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.955(3) 100_655
Cu1 O1 1.955(3) 19_666
Cu1 O1 1.955(3) 114_566
Cu1 O1 1.955(3) .
Cu1 O1L 2.174(6) .
Cu1 Zn1 2.7391(12) .
Zn1 O2 1.971(4) 19_666
Zn1 O2 1.971(4) 114_566
Zn1 O2 1.971(4) 100_655
Zn1 O2 1.971(4) .
Zn1 N1L 2.028(5) .
C1 O1 1.233(5) .
C1 O2 1.237(6) .
C1 C2 1.464(8) .
C2 C7 1.391(7) .
C2 C3 1.400(9) .
C3 C4 1.353(10) .
C3 H3 0.9500 .
C4 C5 1.423(8) .
C4 H4 0.9500 .
C5 C6 1.425(12) .
C6 C7 1.379(6) .
C6 C7 1.379(6) 109_665
C7 H7 0.9500 .
N1L C2L 1.448(13) .
N1L C2L 1.448(13) 100_655
N1L C1L 1.480(10) 19_666
N1L C1L 1.480(10) 114_566
N1L C1L 1.480(10) 100_655
N1L C1L 1.480(10) .
C1L C1L 1.38(3) 100_655
C1L C1L 1.509(17) 139_545
C2L C2L 1.57(2) 28_556
