#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:34:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346219.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_4346219
loop_
_publ_author_name
'Liu, Bo'
'Wu, Wei-Ping'
'Hou, Lei'
'Li, Zhi-Sen'
'Wang, Yao-Yu'
_publ_section_title
;
 Two nanocage-based metal-organic frameworks with mixed-cluster SBUs and
 CO2 sorption selectivity.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8937
_journal_page_last               8942
_journal_paper_doi               10.1021/acs.inorgchem.5b00987
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C21 H11.83 N O9.42 Zn2'
_chemical_formula_weight         559.55
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m -3 m'
_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            24
_cell_length_a                   27.468(3)
_cell_length_b                   27.468
_cell_length_c                   27.468
_cell_measurement_temperature    296(2)
_cell_volume                     20724(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54436
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.8365
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6724
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.941
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0961
_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)+(0.0600P)²+410.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                1713
_reflns_number_total             1951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00987_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               4346219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-x, -z, -y'
'-z, -y, -x'
'x, z, -y'
'-z, y, x'
'x, -z, y'
'z, y, -x'
'-x, z, y'
'z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'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'
'-z+1/2, -y+1/2, -x+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, y+1/2, x+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, z+1/2, y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-z, -x, -y'
'-y, -z, -x'
'z, x, -y'
'y, -z, x'
'-z, x, y'
'y, z, -x'
'z, -x, y'
'-y, z, x'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'x, z, y'
'z, y, x'
'-x, -z, y'
'z, -y, -x'
'-x, z, -y'
'-z, -y, x'
'x, -z, -y'
'-z, y, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, -x+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-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'
'z+1/2, y+1/2, x+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -z+1/2, -y+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
Zn1 Zn 1.0000 1.0000 0.32018(8) 0.0366(6) Uani 1 8 d S
Zn2 Zn 1.0000 1.0000 0.43172(7) 0.0359(6) Uani 1 8 d S
Zn3 Zn 0.82286(4) 0.82286(4) 0.17714(4) 0.0382(5) Uani 1 6 d S
Zn4 Zn 0.7500 0.7500 0.2500 0.0283(6) Uani 1 12 d S
O1 O 0.9484(2) 0.9484(2) 0.4158(3) 0.074(3) Uani 1 2 d SU
O2 O 0.9489(2) 0.9489(2) 0.3356(3) 0.075(3) Uani 1 2 d SU
O3 O 0.84359(19) 0.84359(19) 0.2415(3) 0.069(2) Uani 1 2 d SDU
C1 C 0.9343(3) 0.9343(3) 0.3746(5) 0.074(3) Uani 1 2 d SDU
C3 C 0.8793(2) 0.8793(2) 0.3281(4) 0.084(3) Uani 1 2 d SDU
H3 H 0.8921 0.8921 0.2995 0.101 Uiso 1 2 calc SR
C4 C 0.8436(3) 0.8436(3) 0.3263(4) 0.103(3) Uani 1 2 d SDU
C8 C 0.8267(2) 0.8267(2) 0.2780(4) 0.102(3) Uani 1 2 d SDU
O4 O 0.7962(3) 0.7962(3) 0.2768(5) 0.160(5) Uani 1 2 d SDU
C5 C 0.8241(4) 0.8241(4) 0.3683(4) 0.135(4) Uani 1 2 d SDU
H5 H 0.8002 0.8002 0.3666 0.161 Uiso 1 2 calc SR
C6 C 0.8406(3) 0.8406(3) 0.4131(5) 0.157(5) Uani 1 2 d SDU
C7 C 0.8762(3) 0.8762(3) 0.4148(5) 0.134(4) Uani 1 2 d SDU
H7 H 0.8872 0.8872 0.4449 0.160 Uiso 1 2 calc SR
C2 C 0.8959(3) 0.8959(3) 0.3727(4) 0.093(3) Uani 1 2 d SDU
C9 C 0.8184(4) 0.8184(4) 0.4580(5) 0.191(6) Uani 1 2 d SDU
N1 N 0.8361(6) 0.8361(6) 0.5000 0.186(7) Uani 1 4 d SDU
C10 C 0.7825(4) 0.7825(4) 0.4564(2) 0.217(7) Uani 1 2 d SDU
H10 H 0.7710 0.7710 0.4267 0.261 Uiso 1 2 calc SR
C11 C 0.7642(7) 0.7642(7) 0.5000 0.227(9) Uani 1 4 d SDU
H11 H 0.7402 0.7402 0.5000 0.273 Uiso 1 4 calc SR
O1W O 1.0000 1.0000 0.5000 0.088(9) Uani 1 16 d S
O2W O 1.0000 1.0000 0.2488(6) 0.098(7) Uani 1 8 d S
H2W1 H 1.0281 1.0000 0.2359 0.147 Uiso 0.50 2 d SPR
O3W O 0.8647(4) 0.8647(4) 0.1353(4) 0.103(6) Uani 1 6 d S
H3W1 H 0.8589 0.8591 0.1065 0.154 Uiso 0.67 2 calc SPR
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'
Zn Zn 0.2839 1.4301 '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
O2W Zn1 O2 102.1(3) . 2_775
O2W Zn1 O2 102.1(3) . .
O2 Zn1 O2 155.9(5) 2_775 .
O2W Zn1 O2 102.1(3) . 52_575
O2 Zn1 O2 87.50(10) 2_775 52_575
O2 Zn1 O2 87.50(11) . 52_575
O2W Zn1 O2 102.1(3) . 51_755
O2 Zn1 O2 87.50(11) 2_775 51_755
O2 Zn1 O2 87.50(10) . 51_755
O2 Zn1 O2 155.9(5) 52_575 51_755
O2W Zn1 Zn2 180.000(2) . .
O2 Zn1 Zn2 77.9(3) 2_775 .
O2 Zn1 Zn2 77.9(3) . .
O2 Zn1 Zn2 77.9(3) 52_575 .
O2 Zn1 Zn2 77.9(3) 51_755 .
O1W Zn2 O1 102.3(2) . .
O1W Zn2 O1 102.3(2) . 2_775
O1 Zn2 O1 155.4(5) . 2_775
O1W Zn2 O1 102.3(2) . 52_575
O1 Zn2 O1 87.39(11) . 52_575
O1 Zn2 O1 87.39(10) 2_775 52_575
O1W Zn2 O1 102.3(2) . 51_755
O1 Zn2 O1 87.39(10) . 51_755
O1 Zn2 O1 87.39(11) 2_775 51_755
O1 Zn2 O1 155.4(5) 52_575 51_755
O1W Zn2 Zn1 180.000(1) . .
O1 Zn2 Zn1 77.7(2) . .
O1 Zn2 Zn1 77.7(2) 2_775 .
O1 Zn2 Zn1 77.7(2) 52_575 .
O1 Zn2 Zn1 77.7(2) 51_755 .
O3 Zn3 O3 116.59(15) . 12_566
O3 Zn3 O3 116.59(15) . 11_656
O3 Zn3 O3 116.59(15) 12_566 11_656
O3 Zn3 O3W 100.8(2) . .
O3 Zn3 O3W 100.8(2) 12_566 .
O3 Zn3 O3W 100.8(2) 11_656 .
O4 Zn4 O4 86.0(5) 73_665 12_566
O4 Zn4 O4 86.0(5) 73_665 11_656
O4 Zn4 O4 94.0(5) 12_566 11_656
O4 Zn4 O4 180.0(8) 73_665 .
O4 Zn4 O4 94.0(5) 12_566 .
O4 Zn4 O4 94.0(5) 11_656 .
O4 Zn4 O4 94.0(5) 73_665 84_654
O4 Zn4 O4 180.000(2) 12_566 84_654
O4 Zn4 O4 86.0(5) 11_656 84_654
O4 Zn4 O4 86.0(5) . 84_654
O4 Zn4 O4 94.0(5) 73_665 83_564
O4 Zn4 O4 86.0(5) 12_566 83_564
O4 Zn4 O4 180.0(3) 11_656 83_564
O4 Zn4 O4 86.0(5) . 83_564
O4 Zn4 O4 94.0(5) 84_654 83_564
C1 O1 Zn2 128.1(8) . .
C1 O2 Zn1 129.9(8) . .
C8 O3 Zn3 122.3(7) . .
O2 C1 O1 126.3(10) . .
O2 C1 C2 115.9(10) . .
O1 C1 C2 117.8(11) . .
C2 C3 C4 119.8(10) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 121.3(11) . .
C5 C4 C8 120.3(10) . .
C3 C4 C8 118.4(9) . .
O4 C8 O3 121.6(11) . .
O4 C8 C4 118.0(10) . .
O3 C8 C4 120.4(9) . .
C8 O4 Zn4 159.3(11) . .
C4 C5 C6 119.1(13) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 119.5(14) . .
C7 C6 C9 122.9(13) . .
C5 C6 C9 117.6(11) . .
C6 C7 C2 121.5(13) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
C3 C2 C7 118.8(11) . .
C3 C2 C1 119.7(10) . .
C7 C2 C1 121.5(10) . .
N1 C9 C10 122.4(16) . .
N1 C9 C6 114.4(12) . .
C10 C9 C6 123.2(11) . .
C9 N1 C9 119(2) . 50_556
C11 C10 C9 119.0(11) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C10 118.5(16) 50_556 .
C10 C11 H11 120.7 50_556 .
C10 C11 H11 120.7 . .
Zn2 O1W Zn2 180.000(1) . 49_776
Zn1 O2W H2W1 114.7 . .
Zn3 O3W H3W1 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2W 1.960(17) .
Zn1 O2 2.029(8) 2_775
Zn1 O2 2.029(8) .
Zn1 O2 2.029(8) 52_575
Zn1 O2 2.029(8) 51_755
Zn1 Zn2 3.064(3) .
Zn2 O1W 1.876(2) .
Zn2 O1 2.052(7) .
Zn2 O1 2.052(7) 2_775
Zn2 O1 2.052(7) 52_575
Zn2 O1 2.052(7) 51_755
Zn3 O3 1.943(7) .
Zn3 O3 1.943(7) 12_566
Zn3 O3 1.943(7) 11_656
Zn3 O3W 1.992(18) .
Zn4 O4 1.938(10) 73_665
Zn4 O4 1.938(10) 12_566
Zn4 O4 1.938(10) 11_656
Zn4 O4 1.938(10) .
Zn4 O4 1.938(10) 84_654
Zn4 O4 1.938(10) 83_564
O1 C1 1.255(14) .
O2 C1 1.213(15) .
O3 C8 1.199(9) .
C1 C2 1.493(9) .
C3 C2 1.384(9) .
C3 C4 1.389(9) .
C3 H3 0.9300 .
C4 C5 1.380(10) .
C4 C8 1.480(9) .
C8 O4 1.186(9) .
C5 C6 1.387(10) .
C5 H5 0.9300 .
C6 C7 1.385(10) .
C6 C9 1.504(10) .
C7 C2 1.386(10) .
C7 H7 0.9300 .
C9 N1 1.343(10) .
C9 C10 1.396(10) .
N1 C9 1.343(10) 50_556
C10 C11 1.394(10) .
C10 H10 0.9300 .
C11 C10 1.394(10) 50_556
C11 H11 0.9300 .
O1W Zn2 1.876(2) 49_776
O2W H2W1 0.8500 .
O3W H3W1 0.8200 .
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
1 -0.018 -0.034 -0.020 10520.2 2471.1
