#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:09:00 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303727 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/88/7718891.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_7718891
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                   38.6352(9)
_cell_length_b                   38.6352(9)
_cell_length_c                   15.8231(4)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5050
_cell_measurement_theta_min      3.8460
_cell_volume                     20454.5(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23524
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.750
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    22.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_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         3.290
_refine_diff_density_min         -2.531
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1321P)²+2507.1514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2809
_refine_ls_wR_factor_ref         0.2961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6686
_reflns_number_total             8653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01186h2.cif
_cod_data_source_block           2_100K
_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        20454.5(11)
_cod_database_code               7718891
_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 0.74215(3) 0.70234(3) 0.18114(6) 0.0311(3) Uani 1 1 d . . . . .
I4 I 0.42262(3) 0.49607(3) 0.89493(7) 0.0383(3) Uani 1 1 d . . . . .
I3 I 0.31407(3) 0.43101(3) 0.73262(8) 0.0399(3) Uani 1 1 d . . . . .
I2 I 0.73042(4) 0.76075(4) 0.41445(8) 0.0532(4) Uani 1 1 d . . . . .
Zn1 Zn 0.70177(6) 0.72215(5) 0.27721(12) 0.0246(4) Uani 1 1 d . . . . .
Zn2 Zn 0.37932(6) 0.49417(6) 0.77101(14) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.4139(4) 0.5132(4) 0.6632(9) 0.030(3) Uani 1 1 d . . . . .
N1 N 0.6482(4) 0.6715(3) 0.2991(8) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.4205(3) 0.4048(4) 0.1274(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.3650(4) 0.5385(4) 0.7812(10) 0.035(3) Uani 1 1 d . . . . .
C30 C 0.6020(4) 0.6022(4) 0.2775(9) 0.023(3) Uani 1 1 d . . . . .
H30 H 0.596535 0.577402 0.253783 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5832(5) 0.6423(4) 0.3581(10) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.563905 0.645543 0.388797 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6390(4) 0.6361(4) 0.2654(10) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.658375 0.634230 0.232009 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6205(4) 0.6736(4) 0.3467(9) 0.025(3) Uani 1 1 d . . . . .
H27 H 0.627395 0.698210 0.373543 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5732(4) 0.6047(4) 0.3241(9) 0.025(3) Uiso 1 1 d . . . . .
C11 C 0.4753(4) 0.5336(4) 0.4303(10) 0.028(3) Uani 1 1 d . . . . .
C9 C 0.5326(4) 0.5693(4) 0.3372(10) 0.026(3) Uani 1 1 d . . . . .
C14 C 0.4321(4) 0.4335(4) 0.2659(9) 0.025(3) Uiso 1 1 d . . . . .
H14 H 0.427423 0.429607 0.325026 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4446(4) 0.4410(5) 0.0959(9) 0.026(3) Uani 1 1 d . . . . .
H17 H 0.449575 0.443469 0.036824 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4150(5) 0.4020(5) 0.2126(10) 0.030(3) Uani 1 1 d . . . . .
H15 H 0.398129 0.376260 0.236050 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4763(4) 0.5068(4) 0.2922(10) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.4550(4) 0.5288(4) 0.5100(10) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.4569(4) 0.4723(4) 0.2331(11) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.5149(4) 0.5399(4) 0.2779(10) 0.027(3) Uani 1 1 d . . . . .
H8 H 0.528572 0.541599 0.226819 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5138(4) 0.5658(4) 0.4155(10) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.527349 0.585107 0.458456 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4535(5) 0.5272(5) 0.6612(11) 0.033(3) Uani 1 1 d . . . . .
H21 H 0.467740 0.531896 0.712870 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3955(5) 0.5085(5) 0.5890(11) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.367556 0.499060 0.589895 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4739(5) 0.5348(5) 0.5858(12) 0.036(4) Uani 1 1 d . . . . .
H20 H 0.501880 0.544443 0.586621 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4573(5) 0.5054(4) 0.3691(12) 0.035(4) Uani 1 1 d . . . . .
H12 H 0.430919 0.483993 0.378544 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4629(5) 0.4753(5) 0.1453(11) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.479449 0.500596 0.119764 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4138(5) 0.5164(5) 0.5125(12) 0.039(4) Uani 1 1 d . . . . .
H24 H 0.399370 0.513516 0.461976 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3891(6) 0.5721(5) 0.8220(14) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.412286 0.574468 0.848163 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3327(6) 0.5356(6) 0.7406(13) 0.045(4) Uani 1 1 d . . . . .
H33 H 0.315174 0.511429 0.711970 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3490(5) 0.6014(5) 0.7833(14) 0.042(4) Uani 1 1 d . . . . .
C37 C 0.3014(5) 0.6272(5) 0.7870(14) 0.046(5) Uani 1 1 d . . . . .
H37 H 0.279644 0.600521 0.787617 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3243(6) 0.5661(6) 0.7392(15) 0.053(5) Uani 1 1 d . . . . .
H32 H 0.301908 0.563320 0.708541 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3404(5) 0.6350(5) 0.7865(15) 0.049(5) Uani 1 1 d . . . . .
C36 C 0.3823(6) 0.6040(6) 0.8289(18) 0.061(7) Uani 1 1 d . . . . .
H36 H 0.399096 0.626746 0.862390 0.073 Uiso 1 1 calc R U . . .
O1 O 0.5014(5) 0.6222(5) 0.8448(10) 0.060 Uiso 1 1 d D U . . .
H1 H 0.497482 0.617914 0.792709 0.090 Uiso 1 1 calc DR U . . .
C1S C 0.4830(6) 0.6447(6) 0.8735(13) 0.050 Uiso 1 1 d D U . . .
H1SA H 0.467608 0.647350 0.827199 0.075 Uiso 1 1 calc DR U . . .
H1SB H 0.503772 0.671373 0.891782 0.075 Uiso 1 1 calc DR U . . .
H1SC H 0.465116 0.630794 0.921027 0.075 Uiso 1 1 calc DR 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'
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'
Zn Zn -1.5491 0.6778 '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
N1 Zn1 N3 99.6(5) . 15 ?
N1 Zn1 I2 110.5(4) . . ?
N3 Zn1 I2 107.4(4) 15 . ?
N1 Zn1 I1 107.0(3) . . ?
N3 Zn1 I1 108.1(4) 15 . ?
I2 Zn1 I1 122.00(8) . . ?
N4 Zn2 N2 99.5(6) . . ?
N4 Zn2 I3 105.5(4) . . ?
N2 Zn2 I3 107.3(4) . . ?
N4 Zn2 I4 111.2(4) . . ?
N2 Zn2 I4 109.0(4) . . ?
I3 Zn2 I4 121.95(9) . . ?
C23 N2 C21 117.1(14) . . ?
C23 N2 Zn2 118.1(10) . . ?
C21 N2 Zn2 124.6(12) . . ?
C29 N1 C27 118.2(12) . . ?
C29 N1 Zn1 122.3(10) . . ?
C27 N1 Zn1 119.5(9) . . ?
C17 N3 C15 117.1(12) . . ?
C17 N3 Zn1 124.8(10) . 14_455 ?
C15 N3 Zn1 118.0(10) . 14_455 ?
C35 N4 C33 118.3(14) . . ?
C35 N4 Zn2 120.5(11) . . ?
C33 N4 Zn2 121.0(11) . . ?
C25 C30 C29 119.6(14) . . ?
C27 C26 C25 119.5(15) . . ?
N1 C29 C30 122.1(14) . . ?
N1 C27 C26 123.0(13) . . ?
C30 C25 C26 117.5(14) . . ?
C30 C25 C9 121.7(13) . . ?
C26 C25 C9 120.8(13) . . ?
C12 C11 C10 118.7(14) . . ?
C12 C11 C19 119.4(14) . . ?
C10 C11 C19 121.8(14) . . ?
C8 C9 C10 120.3(13) . . ?
C8 C9 C25 121.7(13) . . ?
C10 C9 C25 117.8(13) . . ?
C15 C14 C13 119.5(14) . . ?
N3 C17 C18 123.2(13) . . ?
C14 C15 N3 124.0(14) . . ?
C12 C7 C8 117.8(14) . . ?
C12 C7 C13 119.3(13) . . ?
C8 C7 C13 122.7(14) . . ?
C20 C19 C24 116.8(15) . . ?
C20 C19 C11 122.2(14) . . ?
C24 C19 C11 120.9(15) . . ?
C18 C13 C14 116.5(14) . . ?
C18 C13 C7 124.1(14) . . ?
C14 C13 C7 119.3(14) . . ?
C9 C8 C7 120.4(14) . . ?
C11 C10 C9 120.1(14) . . ?
N2 C21 C20 121.4(16) . . ?
N2 C23 C24 124.6(15) . . ?
C19 C20 C21 121.6(15) . . ?
C11 C12 C7 122.5(14) . . ?
C17 C18 C13 119.6(14) . . ?
C23 C24 C19 118.3(17) . . ?
N4 C35 C36 123.9(17) . . ?
N4 C33 C32 122.7(17) . . ?
C32 C31 C36 118.2(15) . . ?
C32 C31 C38 121.6(16) . . ?
C36 C31 C38 120.2(16) . . ?
C38 C37 C38 118.5(16) . 3_565 ?
C33 C32 C31 119.4(18) . . ?
C37 C38 C37 121.5(16) . 2_665 ?
C37 C38 C31 120.3(16) . . ?
C37 C38 C31 118.3(16) 2_665 . ?
C35 C36 C31 117.3(18) . . ?
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 Zn1 2.555(2) . ?
I4 Zn2 2.555(3) . ?
I3 Zn2 2.555(2) . ?
I2 Zn1 2.552(2) . ?
Zn1 N1 2.046(12) . ?
Zn1 N3 2.062(12) 15 ?
Zn2 N4 2.050(13) . ?
Zn2 N2 2.063(13) . ?
N2 C23 1.34(2) . ?
N2 C21 1.34(2) . ?
N1 C29 1.338(19) . ?
N1 C27 1.343(19) . ?
N3 C17 1.328(19) . ?
N3 C15 1.36(2) . ?
N4 C35 1.33(2) . ?
N4 C33 1.36(2) . ?
C30 C25 1.38(2) . ?
C30 C29 1.386(19) . ?
C26 C27 1.35(2) . ?
C26 C25 1.41(2) . ?
C25 C9 1.49(2) . ?
C11 C12 1.36(2) . ?
C11 C10 1.40(2) . ?
C11 C19 1.45(2) . ?
C9 C8 1.37(2) . ?
C9 C10 1.41(2) . ?
C14 C15 1.35(2) . ?
C14 C13 1.41(2) . ?
C17 C18 1.39(2) . ?
C7 C12 1.41(2) . ?
C7 C8 1.415(19) . ?
C7 C13 1.49(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.41(2) . ?
C13 C18 1.40(2) . ?
C21 C20 1.38(2) . ?
C23 C24 1.36(2) . ?
C35 C36 1.39(2) . ?
C33 C32 1.37(3) . ?
C31 C32 1.40(3) . ?
C31 C36 1.43(3) . ?
C31 C38 1.49(2) . ?
C37 C38 1.38(3) . ?
C37 C38 1.40(2) 3_565 ?
O1 C1S 1.445(16) . ?
