#------------------------------------------------------------------------------
#$Date: 2017-11-07 11:53:11 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547895.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_1547895
loop_
_publ_author_name
'Jiyoung Lee'
'Ja Hun Kwak'
'Wonyoung Choe'
_publ_section_title
;
 Evolution of form in metal–organic frameworks
;
_journal_name_full               'Nature Communications'
_journal_page_first              14070
_journal_paper_doi               10.1038/ncomms14070
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C228 H192 Cu24 N12 O132'
_chemical_formula_weight         6736.88
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.878(5)
_cell_length_b                   39.878(5)
_cell_length_c                   39.878(5)
_cell_measurement_reflns_used    28978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.486
_cell_measurement_theta_min      3.022
_cell_volume                     63416(14)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2057
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            89421
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.486
_diffrn_reflns_theta_max         23.486
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.83
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             13584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1486
_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)+(0.1725P)²+834.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3738
_refine_ls_wR_factor_ref         0.3923
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2010
_reflns_number_total             2338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14070-s3.cif
_cod_data_source_block           fm-3m_sqd
_cod_original_cell_volume        63417(22)
_cod_database_code               1547895
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4542(3) 0.1959(3) 0.1339(3) 0.100(4) Uani 1 1 d . . . . .
C2 C 0.4249(3) 0.2116(4) 0.1175(3) 0.121(5) Uani 1 1 d . . . . .
C3 C 0.4101(3) 0.1972(5) 0.0899(3) 0.103(5) Uani 1 2 d S T P . .
H3 H 0.4188 0.1774 0.0812 0.123 Uiso 1 2 calc R U P . .
C4 C 0.3866(8) 0.2545(6) 0.1134(8) 0.257(17) Uani 1 2 d DS TU P . .
C5 C 0.4139(5) 0.2417(5) 0.1312(6) 0.223(13) Uani 1 1 d D . . . .
H5 H 0.4235 0.2520 0.1498 0.268 Uiso 1 1 calc R U . . .
O1 O 0.4653(2) 0.2091(2) 0.1600(2) 0.114(3) Uani 1 1 d . . . . .
O2 O 0.46554(19) 0.1694(2) 0.12044(19) 0.094(2) Uani 1 1 d . . . . .
O1L O 0.5000 0.1030(3) 0.1030(3) 0.159(8) Uani 1 4 d S T P . .
Cu1 Cu 0.5000 0.18819(4) 0.18819(4) 0.0807(10) Uani 1 4 d S T P . .
Cu2 Cu 0.5000 0.14108(4) 0.14108(4) 0.0782(10) Uani 1 4 d S T P . .
N1L N 0.5000 0.2278(2) 0.2278(2) 0.089(5) Uani 1 4 d DS T P . .
C1L C 0.5000 0.2114(4) 0.2612(4) 0.146(16) Uani 0.5 2 d DS TU P . .
H1L1 H 0.5197 0.1974 0.2636 0.175 Uiso 0.25 1 calc R U P . .
H1L2 H 0.4803 0.1974 0.2636 0.175 Uiso 0.25 1 calc R U P . .
C2L C 0.4683(5) 0.2482(4) 0.2244(4) 0.102(7) Uani 0.5 1 d D U P . .
H2L1 H 0.4489 0.2339 0.2270 0.123 Uiso 0.5 1 calc R U P . .
H2L2 H 0.4674 0.2585 0.2023 0.123 Uiso 0.5 1 calc R U P . .
O3 O 0.3796(8) 0.2885(7) 0.1204(8) 0.44(2) Uani 1 2 d DS TU P . .
H3A H 0.3652 0.2896 0.1350 0.659 Uiso 1 2 calc R U 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'
Cu Cu 0.3201 1.2651 '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 O2 125.4(12) . .
O1 C1 C2 118.2(12) . .
O2 C1 C2 116.4(12) . .
C3 C2 C5 122.5(13) . .
C3 C2 C1 121.3(13) . .
C5 C2 C1 116.2(12) . .
C2 C3 C2 121.1(18) 166 .
C5 C4 C5 131(2) . 166
C5 C4 O3 113.9(11) . .
C5 C4 O3 113.9(11) 166 .
C2 C5 C4 111.3(16) . .
C1 O1 Cu1 123.2(9) . .
C1 O2 Cu2 123.5(8) . .
O1 Cu1 O1 89.4(6) . 115
O1 Cu1 O1 89.3(6) . 100_655
O1 Cu1 O1 168.0(5) 115 100_655
O1 Cu1 O1 168.0(5) . 18_655
O1 Cu1 O1 89.3(6) 115 18_655
O1 Cu1 O1 89.4(6) 100_655 18_655
O1 Cu1 N1L 96.0(2) . .
O1 Cu1 N1L 96.0(2) 115 .
O1 Cu1 N1L 96.0(2) 100_655 .
O1 Cu1 N1L 96.0(2) 18_655 .
O1 Cu1 Cu2 84.0(2) . .
O1 Cu1 Cu2 84.0(2) 115 .
O1 Cu1 Cu2 84.0(2) 100_655 .
O1 Cu1 Cu2 84.0(2) 18_655 .
N1L Cu1 Cu2 180.0(4) . .
O2 Cu2 O2 89.6(5) 18_655 100_655
O2 Cu2 O2 89.0(5) 18_655 115
O2 Cu2 O2 167.2(5) 100_655 115
O2 Cu2 O2 167.2(5) 18_655 .
O2 Cu2 O2 89.0(5) 100_655 .
O2 Cu2 O2 89.6(5) 115 .
O2 Cu2 O1L 96.4(2) 18_655 .
O2 Cu2 O1L 96.4(2) 100_655 .
O2 Cu2 O1L 96.4(2) 115 .
O2 Cu2 O1L 96.4(2) . .
O2 Cu2 Cu1 83.6(2) 18_655 .
O2 Cu2 Cu1 83.6(2) 100_655 .
O2 Cu2 Cu1 83.6(2) 115 .
O2 Cu2 Cu1 83.6(2) . .
O1L Cu2 Cu1 180.0(4) . .
C1L N1L C1L 142.1(14) 18_655 .
C1L N1L C2L 108.6(10) 18_655 18_655
C1L N1L C2L 58.3(10) . 18_655
C1L N1L C2L 108.6(10) 18_655 115
C1L N1L C2L 58.3(10) . 115
C2L N1L C2L 113.6(18) 18_655 115
C1L N1L C2L 58.3(10) 18_655 .
C1L N1L C2L 108.6(10) . .
C2L N1L C2L 142.9(13) 18_655 .
C2L N1L C2L 53.0(19) 115 .
C1L N1L C2L 58.3(10) 18_655 100_655
C1L N1L C2L 108.6(10) . 100_655
C2L N1L C2L 53.0(19) 18_655 100_655
C2L N1L C2L 142.9(13) 115 100_655
C2L N1L C2L 113.6(18) . 100_655
C1L N1L Cu1 108.9(7) 18_655 .
C1L N1L Cu1 108.9(7) . .
C2L N1L Cu1 108.5(6) 18_655 .
C2L N1L Cu1 108.5(6) 115 .
C2L N1L Cu1 108.5(6) . .
C2L N1L Cu1 108.5(6) 100_655 .
N1L C1L C1L 108.9(7) . 138
N1L C2L C2L 108.5(6) . 138
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(14) .
C1 O2 1.268(14) .
C1 C2 1.477(17) .
C2 C3 1.375(15) .
C2 C5 1.390(18) .
C3 C2 1.375(15) 166
C4 C5 1.397(15) .
C4 C5 1.397(15) 166
C4 O3 1.410(18) .
O1 Cu1 1.968(8) .
O2 Cu2 1.961(7) .
O1L Cu2 2.148(15) .
Cu1 O1 1.968(8) 115
Cu1 O1 1.968(8) 100_655
Cu1 O1 1.968(8) 18_655
Cu1 N1L 2.234(13) .
Cu1 Cu2 2.657(3) .
Cu2 O2 1.961(7) 18_655
Cu2 O2 1.961(7) 100_655
Cu2 O2 1.961(7) 115
N1L C1L 1.484(19) 18_655
N1L C1L 1.484(19) .
N1L C2L 1.510(14) 18_655
N1L C2L 1.510(14) 115
N1L C2L 1.510(14) .
N1L C2L 1.510(14) 100_655
C1L C1L 1.54(2) 138
C2L C2L 1.544(18) 138
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 -0.004 -0.010 -0.005 44184 5190 ' '
