#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:34:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/45/7124560.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_7124560
loop_
_publ_author_name
'Babarao, Ravichandar'
'Coghlan, Campbell J.'
'Rankine, Damien'
'Bloch, Witold M.'
'Gransbury, Gemma K.'
'Sato, Hiroshi'
'Kitagawa, Susumu'
'Sumby, Christopher J.'
'Hill, Matthew R.'
'Doonan, Christian J.'
_publ_section_title
;
 Does functionalisation enhance CO2 uptake in interpenetrated MOFs? An
 examination of the IRMOF-9 series.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3238
_journal_page_last               3241
_journal_paper_doi               10.1039/c4cc00700j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42 H18 I6 O13 Zn4'
_chemical_formula_weight         1753.44
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc11lx2m
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-12 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.4801(10)
_cell_length_b                   24.4801(10)
_cell_length_c                   29.1304(19)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9936
_cell_measurement_theta_min      2.6310
_cell_volume                     15118.3(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00   38.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -      -17.0078    0.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   51.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -       16.2265   77.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   44.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -       16.2265  -37.0000  -60.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25127
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1047
_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
'calc w=1/[σ²(Fo²)+(0.1493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                4075
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00700j2.cif
_cod_data_source_block           cc020sr
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7124560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04250(3) 0.08500(3) 0.34189(2) 0.0380(2) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.0000 0.25214(5) 0.0508(4) Uani 1 3 d S . .
O1 O 0.0000 0.0000 0.3178(2) 0.0261(12) Uani 1 3 d S . .
O3 O 0.0729(2) 0.1464(2) 0.2907(2) 0.0708(14) Uani 1 1 d . . .
O2 O 0.0422(3) 0.0845(3) 0.2270(2) 0.0863(18) Uani 1 1 d . . .
I1 I 0.19841(4) 0.39682(3) 0.24911(3) 0.0940(4) Uani 0.746(3) 1 d P A 1
I4 I 0.04246(8) 0.34205(8) 0.13328(7) 0.1361(9) Uani 0.499(2) 1 d P A 1
O4 O 0.3204(3) 0.5478(2) 0.0408(2) 0.0842(18) Uani 1 1 d . . .
O5 O 0.2273(2) 0.5478(2) 0.0406(2) 0.0830(18) Uani 1 1 d . . .
C14 C 0.2616(4) 0.5239(4) 0.0494(3) 0.078(2) Uani 1 1 d . . .
C1 C 0.0684(4) 0.1364(4) 0.2479(3) 0.072(2) Uani 1 1 d . . .
I3 I 0.29969(9) 0.34199(8) 0.13319(8) 0.1371(9) Uani 0.501(2) 1 d P A 2
I2 I 0.1113(6) 0.2224(4) 0.0706(2) 0.399(8) Uani 0.254(3) 1 d P A 2
C6B C 0.1549(4) 0.3092(4) 0.2130(4) 0.103(4) Uani 0.254(3) 1 d PD A 2
H6B H 0.1759 0.3499 0.2266 0.124 Uiso 0.254(3) 1 calc PR A 2
C9B C 0.1446(5) 0.3860(4) 0.1196(4) 0.107(4) Uani 0.501(2) 1 d P A 2
H9B H 0.1010 0.3665 0.1268 0.128 Uiso 0.501(2) 1 calc PR A 2
C13B C 0.2418(5) 0.3865(5) 0.1202(4) 0.113(4) Uani 0.501(2) 1 d P A 2
H13 H 0.2663 0.3675 0.1279 0.136 Uiso 0.499(2) 1 calc PR A 1
C4B C 0.1241(6) 0.2468(5) 0.1478(4) 0.125(4) Uani 0.254(3) 1 d PD A 2
H4 H 0.1232 0.2441 0.1153 0.150 Uiso 0.746(3) 1 calc PR A 1
C2 C 0.0974(4) 0.1954(4) 0.2200(3) 0.085(3) Uani 1 1 d . A .
C3 C 0.0951(6) 0.1887(4) 0.1715(4) 0.116(4) Uani 1 1 d D . .
H3 H 0.0758 0.1490 0.1565 0.139 Uiso 1 1 calc R A 1
C4 C 0.1241(6) 0.2468(5) 0.1478(4) 0.125(4) Uani 0.746(3) 1 d P A 1
C5 C 0.1533(5) 0.3065(4) 0.1656(3) 0.093(3) Uani 1 1 d D . .
C6 C 0.1549(4) 0.3092(4) 0.2130(4) 0.103(4) Uani 0.746(3) 1 d P A 1
C7 C 0.1279(4) 0.2566(3) 0.2431(4) 0.087(3) Uani 1 1 d D . .
H7 H 0.1294 0.2608 0.2756 0.105 Uiso 1 1 calc R A 1
C8 C 0.1803(6) 0.3593(5) 0.1381(4) 0.108(3) Uani 1 1 d . A .
C9 C 0.1446(5) 0.3860(4) 0.1196(4) 0.107(4) Uani 0.499(2) 1 d P A 1
C10 C 0.1703(5) 0.4379(4) 0.0922(4) 0.112(4) Uani 1 1 d . . .
H10 H 0.1452 0.4552 0.0821 0.135 Uiso 1 1 calc R A 1
C11 C 0.2330(4) 0.4657(4) 0.0791(3) 0.076(2) Uani 1 1 d . A .
C12 C 0.2684(4) 0.4383(4) 0.0924(4) 0.104(3) Uani 1 1 d . . .
H12 H 0.3108 0.4556 0.0822 0.124 Uiso 1 1 calc R A 1
C13 C 0.2418(5) 0.3865(5) 0.1202(4) 0.113(4) Uani 0.499(2) 1 d P A 1
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC00700J 2014
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
O5 Zn1 O4 114.6(3) 6_455 5
O5 Zn1 O1 113.20(18) 6_455 .
O4 Zn1 O1 113.14(19) 5 .
O5 Zn1 O3 102.2(2) 6_455 .
O4 Zn1 O3 102.7(2) 5 .
O1 Zn1 O3 109.8(2) . .
O5 Zn1 Zn1 77.34(17) 6_455 2
O4 Zn1 Zn1 128.36(15) 5 2
O1 Zn1 Zn1 36.21(9) . 2
O3 Zn1 Zn1 124.59(17) . 2
O5 Zn1 Zn1 128.49(15) 6_455 3
O4 Zn1 Zn1 77.27(17) 5 3
O1 Zn1 Zn1 36.22(9) . 3
O3 Zn1 Zn1 124.87(17) . 3
Zn1 Zn1 Zn1 60.0 2 3
O1 Zn2 O2 112.21(19) . .
O1 Zn2 O2 112.21(19) . 2
O2 Zn2 O2 106.6(2) . 2
O1 Zn2 O2 112.21(19) . 3
O2 Zn2 O2 106.6(2) . 3
O2 Zn2 O2 106.6(2) 2 3
Zn2 O1 Zn1 111.31(16) . .
Zn2 O1 Zn1 111.31(16) . 2
Zn1 O1 Zn1 107.57(17) . 2
Zn2 O1 Zn1 111.31(16) . 3
Zn1 O1 Zn1 107.57(17) . 3
Zn1 O1 Zn1 107.57(17) 2 3
C1 O3 Zn1 129.2(5) . .
C1 O2 Zn2 128.8(5) . .
C14 O4 Zn1 129.0(5) . 9_554
C14 O5 Zn1 129.2(5) . 8_554
O5 C14 O4 127.1(6) . .
O5 C14 C11 116.7(8) . .
O4 C14 C11 115.5(8) . .
O2 C1 O3 128.6(7) . .
O2 C1 C2 118.0(8) . .
O3 C1 C2 113.4(8) . .
C5 C6B C7 125.8(9) . .
C5 C6B H6B 117.1 . .
C7 C6B H6B 117.1 . .
C10 C9B C8 123.1(9) . .
C10 C9B H9B 118.4 . .
C8 C9B H9B 118.4 . .
C12 C13B C8 124.0(10) . .
C12 C13B I3 115.8(8) . .
C8 C13B I3 120.2(7) . .
C12 C13B H13 118.0 . .
C8 C13B H13 118.0 . .
I3 C13B H13 3.8 . .
C5 C4B C3 128.5(10) . .
C5 C4B I2 125.2(7) . .
C3 C4B I2 106.3(8) . .
C5 C4B H4 115.8 . .
C3 C4B H4 115.8 . .
I2 C4B H4 9.5 . .
C3 C2 C7 123.1(7) . .
C3 C2 C1 117.3(8) . .
C7 C2 C1 119.6(8) . .
C4B C3 C2 113.6(9) . .
C4B C3 H3 123.2 . .
C2 C3 H3 123.2 . .
C4B C5 C8 122.3(9) . .
C4B C5 C6B 114.6(8) . .
C8 C5 C6B 123.1(9) . .
C6B C7 C2 114.4(9) . .
C6B C7 H7 122.8 . .
C2 C7 H7 122.8 . .
C5 C8 C13B 123.8(10) . .
C5 C8 C9B 122.2(11) . .
C13B C8 C9B 113.4(8) . .
C9B C10 C11 120.1(9) . .
C9B C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 119.5(7) . .
C10 C11 C14 120.0(8) . .
C12 C11 C14 120.5(8) . .
C13B C12 C11 119.4(9) . .
C13B C12 H12 120.3 . .
C11 C12 H12 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.916(4) 6_455
Zn1 O4 1.918(5) 5
Zn1 O1 1.934(2) .
Zn1 O3 1.979(5) .
Zn1 Zn1 3.1211(10) 2
Zn1 Zn1 3.1212(10) 3
Zn2 O1 1.911(6) .
Zn2 O2 1.936(5) .
Zn2 O2 1.936(5) 2
Zn2 O2 1.936(5) 3
O1 Zn1 1.934(2) 2
O1 Zn1 1.934(2) 3
O3 C1 1.265(10) .
O2 C1 1.257(10) .
O4 C14 1.278(10) .
O4 Zn1 1.918(5) 9_554
O5 C14 1.267(10) .
O5 Zn1 1.916(4) 8_554
C14 C11 1.507(10) .
C1 C2 1.491(10) .
I3 C13B 2.209(11) .
I2 C4B 2.310(14) .
C6B C5 1.383(11) .
C6B C7 1.420(10) .
C6B H6B 0.9500 .
C9B C10 1.359(12) .
C9B C8 1.431(15) .
C9B H9B 0.9500 .
C13B C12 1.366(12) .
C13B C8 1.409(15) .
C13B H13 0.9500 .
C4B C5 1.367(12) .
C4B C3 1.412(10) .
C4B H4 0.9500 .
C2 C3 1.420(14) .
C2 C7 1.461(13) .
C3 H3 0.9500 .
C5 C8 1.377(12) .
C7 H7 0.9500 .
C10 C11 1.386(12) .
C10 H10 0.9500 .
C11 C12 1.390(12) .
C12 H12 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Zn2 O1 Zn1 -0.1(2) . .
O2 Zn2 O1 Zn1 -120.1(2) 2 .
O2 Zn2 O1 Zn1 119.9(2) 3 .
O2 Zn2 O1 Zn1 119.9(2) . 2
O2 Zn2 O1 Zn1 -0.1(2) 2 2
O2 Zn2 O1 Zn1 -120.1(2) 3 2
O2 Zn2 O1 Zn1 -120.1(2) . 3
O2 Zn2 O1 Zn1 119.9(2) 2 3
O2 Zn2 O1 Zn1 -0.1(2) 3 3
O5 Zn1 O1 Zn2 113.7(2) 6_455 .
O4 Zn1 O1 Zn2 -113.8(2) 5 .
O3 Zn1 O1 Zn2 0.24(17) . .
Zn1 Zn1 O1 Zn2 122.19(19) 2 .
Zn1 Zn1 O1 Zn2 -122.19(19) 3 .
O5 Zn1 O1 Zn1 -8.5(3) 6_455 2
O4 Zn1 O1 Zn1 124.0(2) 5 2
O3 Zn1 O1 Zn1 -121.9(3) . 2
Zn1 Zn1 O1 Zn1 115.6(4) 3 2
O5 Zn1 O1 Zn1 -124.1(2) 6_455 3
O4 Zn1 O1 Zn1 8.3(3) 5 3
O3 Zn1 O1 Zn1 122.4(3) . 3
Zn1 Zn1 O1 Zn1 -115.6(4) 2 3
O5 Zn1 O3 C1 -121.4(7) 6_455 .
O4 Zn1 O3 C1 119.6(7) 5 .
O1 Zn1 O3 C1 -1.0(7) . .
Zn1 Zn1 O3 C1 -38.5(7) 2 .
Zn1 Zn1 O3 C1 36.4(7) 3 .
O1 Zn2 O2 C1 0.4(8) . .
O2 Zn2 O2 C1 123.7(8) 2 .
O2 Zn2 O2 C1 -122.8(8) 3 .
Zn1 O5 C14 O4 4.4(15) 8_554 .
Zn1 O5 C14 C11 174.8(6) 8_554 .
Zn1 O4 C14 O5 -4.6(15) 9_554 .
Zn1 O4 C14 C11 -175.1(6) 9_554 .
Zn2 O2 C1 O3 -1.3(14) . .
Zn2 O2 C1 C2 -179.7(6) . .
Zn1 O3 C1 O2 1.6(13) . .
Zn1 O3 C1 C2 -179.9(5) . .
O2 C1 C2 C3 -1.8(13) . .
O3 C1 C2 C3 179.5(9) . .
O2 C1 C2 C7 179.5(8) . .
O3 C1 C2 C7 0.8(12) . .
C5 C4B C3 C2 0(2) . .
I2 C4B C3 C2 -178.6(9) . .
C7 C2 C3 C4B -0.9(17) . .
C1 C2 C3 C4B -179.5(10) . .
C3 C4B C5 C8 179.4(14) . .
I2 C4B C5 C8 -2.0(18) . .
C3 C4B C5 C6B 1(2) . .
I2 C4B C5 C6B 179.7(9) . .
C7 C6B C5 C4B -1.9(17) . .
C7 C6B C5 C8 179.8(10) . .
C5 C6B C7 C2 1.3(15) . .
C3 C2 C7 C6B 0.2(14) . .
C1 C2 C7 C6B 178.8(8) . .
C4B C5 C8 C13B -84.3(17) . .
C6B C5 C8 C13B 93.9(15) . .
C4B C5 C8 C9B 85.9(16) . .
C6B C5 C8 C9B -95.9(15) . .
C12 C13B C8 C5 178.9(12) . .
I3 C13B C8 C5 2.5(17) . .
C12 C13B C8 C9B 8.0(19) . .
I3 C13B C8 C9B -168.5(8) . .
C10 C9B C8 C5 -179.5(12) . .
C10 C9B C8 C13B -8.4(18) . .
C8 C9B C10 C11 3(2) . .
C9B C10 C11 C12 2.9(18) . .
C9B C10 C11 C14 -178.9(11) . .
O5 C14 C11 C10 5.3(14) . .
O4 C14 C11 C10 176.9(10) . .
O5 C14 C11 C12 -176.6(9) . .
O4 C14 C11 C12 -5.1(13) . .
C8 C13B C12 C11 -2(2) . .
I3 C13B C12 C11 174.2(8) . .
C10 C11 C12 C13B -3.4(18) . .
C14 C11 C12 C13B 178.5(10) . .
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 -0.010 -0.006 -0.002 7531 1367 ' '
2 0.000 0.000 0.500 223 58 ' '
3 0.333 0.667 0.167 219 58 ' '
4 0.667 0.333 0.833 219 58 ' '
