#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:09:00 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303727 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/88/7718892.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_7718892
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Elli, Stefano'
'Famulari, Antonino'
_publ_section_title
;
 In situ X-ray study of breathing-like effect in interlocked
 metal-organic nanocages.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10761
_journal_page_last               10768
_journal_paper_doi               10.1039/d5dt01186h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C174 H144 I24 N24 O6 Zn12'
_chemical_formula_weight         6497.16
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   38.7388(8)
_cell_length_b                   38.7388(8)
_cell_length_c                   15.9128(3)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3090
_cell_measurement_theta_min      3.9290
_cell_volume                     20680.9(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24167
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.453
_diffrn_reflns_theta_min         3.953
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    22.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37919
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             9108
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.229
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1643P)²+105.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6911
_reflns_number_total             8942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01186h2.cif
_cod_data_source_block           2_150K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718884--7718892.cif.
;
_cod_original_cell_volume        20680.9(9)
_cod_database_code               7718892
_shelx_shelxl_version_number     2017/1
_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'
'-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_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
I1 I 0.29754(2) 0.25882(2) 0.18306(4) 0.0389(2) Uani 1 1 d . . . . .
I2 I 0.50360(2) 0.57745(2) 0.89317(5) 0.0482(2) Uani 1 1 d . . . . .
I3 I 0.56871(2) 0.68563(2) 0.73296(5) 0.0482(2) Uani 1 1 d . . . . .
I4 I 0.23898(3) 0.27165(3) 0.41347(5) 0.0643(3) Uani 1 1 d . . . . .
Zn5 Zn 0.27799(3) 0.29972(3) 0.27743(7) 0.0292(3) Uani 1 1 d . . . . .
Zn6 Zn 0.50535(4) 0.62055(4) 0.76999(8) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.5943(2) 0.5803(2) 0.1285(5) 0.0307(16) Uani 1 1 d . . . . .
N2 N 0.3289(2) 0.3525(2) 0.3015(5) 0.0292(15) Uani 1 1 d . . . . .
N1 N 0.4873(2) 0.5865(3) 0.6637(6) 0.0378(18) Uani 1 1 d . . . . .
C17 C 0.3645(3) 0.3615(3) 0.2667(6) 0.0330(19) Uani 1 1 d . . . . .
H17 H 0.366419 0.342122 0.233469 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5984(3) 0.5861(3) 0.2120(6) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.624016 0.603698 0.234492 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4716(3) 0.5453(3) 0.5112(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.4665(3) 0.5247(3) 0.4303(6) 0.0325(19) Uani 1 1 d . . . . .
C11 C 0.4936(3) 0.5236(3) 0.2935(6) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.4611(3) 0.6350(3) 0.7799(6) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.4606(3) 0.4857(3) 0.2788(6) 0.0302(18) Uani 1 1 d . . . . .
H12 H 0.458401 0.472570 0.227021 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4350(3) 0.4863(3) 0.4163(6) 0.0329(19) Uani 1 1 d . . . . .
H8 H 0.416115 0.472946 0.459693 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5279(3) 0.5430(3) 0.2339(6) 0.0326(19) Uani 1 1 d . . . . .
C18 C 0.3983(3) 0.3987(3) 0.2792(6) 0.0293(18) Uani 1 1 d . . . . .
H18 H 0.423190 0.404211 0.256355 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5583(3) 0.5554(3) 0.0983(6) 0.039(2) Uani 1 1 d . . . . .
H21 H 0.555686 0.550321 0.039546 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3265(3) 0.3803(3) 0.3458(7) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.301573 0.374030 0.369498 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4953(3) 0.5428(3) 0.3687(6) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.516879 0.569040 0.378030 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4650(3) 0.5258(3) 0.5868(6) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.455106 0.497880 0.587828 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5241(3) 0.5364(3) 0.1475(6) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.498783 0.519423 0.122803 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5666(3) 0.5673(3) 0.2658(7) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.570713 0.570693 0.324727 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3957(2) 0.4273(3) 0.3242(6) 0.0287(18) Uani 1 1 d . . . . .
C29 C 0.4729(3) 0.5469(3) 0.6617(7) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.467843 0.532829 0.713252 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4308(3) 0.4671(3) 0.3398(6) 0.0325(19) Uani 1 1 d . . . . .
C14 C 0.3587(3) 0.4177(3) 0.3588(7) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.355896 0.436818 0.390951 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4924(3) 0.6048(3) 0.5897(7) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.502156 0.632720 0.590319 0.050 Uiso 1 1 calc R U . . .
C26 C 0.4844(3) 0.5860(3) 0.5119(7) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.487556 0.600241 0.461270 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3989(3) 0.6513(3) 0.7837(9) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.4635(4) 0.6664(4) 0.7396(9) 0.058(3) Uani 1 1 d . . . . .
H33 H 0.487204 0.683697 0.709861 0.069 Uiso 1 1 calc R U . . .
C38 C 0.3648(3) 0.6589(3) 0.7843(8) 0.048(3) Uani 1 1 d . . . . .
C35 C 0.4269(4) 0.6104(4) 0.8195(9) 0.057(3) Uani 1 1 d . . . . .
H35 H 0.423872 0.586716 0.844138 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4330(4) 0.6744(4) 0.7398(10) 0.062(4) Uani 1 1 d . . . . .
H32 H 0.435691 0.696584 0.708772 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3960(3) 0.6181(4) 0.8258(10) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.373019 0.601257 0.858146 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3259(3) 0.6274(3) 0.7849(8) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.320737 0.600745 0.785661 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3779(6) 0.4980(7) 0.8433(11) 0.133(6) Uiso 1 1 d D . . . .
H1 H 0.378788 0.483475 0.881536 0.199 Uiso 1 1 calc DR U . . .
C1S C 0.3540(9) 0.5150(9) 0.8709(16) 0.131(9) Uiso 1 1 d D . . . .
H1SA H 0.340844 0.518982 0.822288 0.197 Uiso 1 1 calc R U . . .
H1SB H 0.371197 0.540747 0.898195 0.197 Uiso 1 1 calc R U . . .
H1SC H 0.333837 0.496918 0.910912 0.197 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
N2 Zn5 N3 100.7(3) . 14_455 ?
N2 Zn5 I4 109.7(2) . . ?
N3 Zn5 I4 107.6(2) 14_455 . ?
N2 Zn5 I1 107.0(2) . . ?
N3 Zn5 I1 107.8(2) 14_455 . ?
I4 Zn5 I1 122.00(5) . . ?
N1 Zn6 N4 100.2(4) . . ?
N1 Zn6 I2 109.0(3) . . ?
N4 Zn6 I2 111.4(3) . . ?
N1 Zn6 I3 107.2(3) . . ?
N4 Zn6 I3 105.6(3) . . ?
I2 Zn6 I3 121.34(5) . . ?
C21 N3 C23 118.1(8) . . ?
C21 N3 Zn5 124.6(6) . 15 ?
C23 N3 Zn5 117.3(6) . 15 ?
C15 N2 C17 118.8(8) . . ?
C15 N2 Zn5 119.1(6) . . ?
C17 N2 Zn5 121.8(6) . . ?
C27 N1 C29 116.8(9) . . ?
C27 N1 Zn6 118.4(7) . . ?
C29 N1 Zn6 124.7(7) . . ?
N2 C17 C18 120.9(8) . . ?
N3 C23 C24 122.0(9) . . ?
C30 C25 C26 118.5(9) . . ?
C30 C25 C9 121.9(9) . . ?
C26 C25 C9 119.5(10) . . ?
C10 C9 C8 118.8(8) . . ?
C10 C9 C25 119.2(8) . . ?
C8 C9 C25 121.8(9) . . ?
C10 C11 C12 118.5(9) . . ?
C10 C11 C19 119.0(8) . . ?
C12 C11 C19 122.4(8) . . ?
C33 N4 C35 117.7(10) . . ?
C33 N4 Zn6 121.6(8) . . ?
C35 N4 Zn6 120.4(8) . . ?
C7 C12 C11 120.6(8) . . ?
C9 C8 C7 121.1(9) . . ?
C20 C19 C24 117.2(9) . . ?
C20 C19 C11 123.4(9) . . ?
C24 C19 C11 119.3(9) . . ?
C13 C18 C17 120.2(8) . . ?
N3 C21 C20 123.9(9) . . ?
N2 C15 C14 122.8(9) . . ?
C9 C10 C11 121.8(9) . . ?
C25 C30 C29 120.1(10) . . ?
C21 C20 C19 118.3(9) . . ?
C23 C24 C19 120.3(9) . . ?
C18 C13 C14 118.1(8) . . ?
C18 C13 C7 122.0(8) . . ?
C14 C13 C7 119.8(8) . . ?
N1 C29 C30 122.3(10) . . ?
C8 C7 C12 118.9(8) . . ?
C8 C7 C13 120.2(8) . . ?
C12 C7 C13 120.9(8) . . ?
C15 C14 C13 119.2(9) . . ?
N1 C27 C26 124.8(10) . . ?
C27 C26 C25 117.4(11) . . ?
C32 C31 C36 116.9(11) . . ?
C32 C31 C38 122.7(11) . . ?
C36 C31 C38 120.3(11) . . ?
N4 C33 C32 122.3(11) . . ?
C37 C38 C37 120.2(11) . 2_665 ?
C37 C38 C31 120.6(10) . . ?
C37 C38 C31 119.2(10) 2_665 . ?
N4 C35 C36 122.6(12) . . ?
C33 C32 C31 121.2(12) . . ?
C35 C36 C31 119.0(12) . . ?
C38 C37 C38 119.8(11) . 3_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn5 2.5571(14) . ?
I2 Zn6 2.5538(16) . ?
I3 Zn6 2.5574(16) . ?
I4 Zn5 2.5513(14) . ?
Zn5 N2 2.046(7) . ?
Zn5 N3 2.065(8) 14_455 ?
Zn6 N1 2.041(8) . ?
Zn6 N4 2.057(9) . ?
N3 C21 1.329(13) . ?
N3 C23 1.344(13) . ?
N2 C15 1.327(13) . ?
N2 C17 1.361(11) . ?
N1 C27 1.336(15) . ?
N1 C29 1.347(13) . ?
C17 C18 1.395(13) . ?
C23 C24 1.372(14) . ?
C25 C30 1.374(15) . ?
C25 C26 1.395(15) . ?
C25 C9 1.476(13) . ?
C9 C10 1.384(14) . ?
C9 C8 1.391(12) . ?
C11 C10 1.392(14) . ?
C11 C12 1.405(12) . ?
C11 C19 1.492(13) . ?
N4 C33 1.338(16) . ?
N4 C35 1.341(15) . ?
C12 C7 1.400(13) . ?
C8 C7 1.394(13) . ?
C19 C20 1.393(14) . ?
C19 C24 1.407(14) . ?
C18 C13 1.364(13) . ?
C21 C20 1.391(15) . ?
C15 C14 1.376(13) . ?
C30 C29 1.389(14) . ?
C13 C14 1.400(12) . ?
C13 C7 1.478(12) . ?
C27 C26 1.391(16) . ?
C31 C32 1.363(19) . ?
C31 C36 1.404(17) . ?
C31 C38 1.487(15) . ?
C33 C32 1.362(17) . ?
C38 C37 1.385(15) . ?
C38 C37 1.409(15) 2_665 ?
C35 C36 1.375(16) . ?
O1 C1S 1.449(18) . ?
