Infinite supramolecular pseudo-polyrotaxane with poly[3]catenane axle: assembling nanosized rings from mono- and diatomic I<sup>-</sup> and I<sub>2</sub> tectons.
Savastano, Matteo; Bazzicalupi, Carla; Gellini, Cristina; Bianchi, Antonio; Chemical communications (Cambridge, England) 56 (2020) 551–554; doi:10.1039/c9cc08367g

data_7125446
_publ_section_title
;
 Infinite supramolecular pseudo-polyrotaxane with poly[3]catenane axle:
 assembling nanosized rings from mono- and diatomic I<sup>-</sup> and
 I<sub>2</sub> tectons.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              551
_journal_page_last               554
_journal_paper_doi               10.1039/c9cc08367g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H32 I16 N4'
_chemical_formula_weight         2551.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-10 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.315(6)
_cell_angle_beta                 100.436(6)
_cell_angle_gamma                97.640(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1476(7)
_cell_length_b                   13.0508(10)
_cell_length_c                   21.8164(17)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0400
_cell_measurement_theta_min      4.3770
_cell_volume                     2801.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27093
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.388
_diffrn_reflns_theta_min         4.130
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.024
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0910
_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/[\s^2^(Fo^2^)+(0.1056P)^2^+16.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6016
_reflns_number_total             11421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08367g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7125445--7125446.cif.'
_cod_database_code               7125446
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84901