A different approach: highly encapsulating macrocycles being used as organic tectons in the building of CPs
Esteban-Muriel, Agustín; Laglera-Gándara, Carlos J.; Mato-Iglesias, Marta; Tripier, Raphaël; Beyler, Maryline; de Blas, Andrés; Rodríguez-Blas, Teresa; CrystEngComm 23 (2021) 453–464; doi:10.1039/D0CE01499K

data_7241512
_publ_section_title
;
 A different approach: highly encapsulating macrocycles being used as
 organic tectons in the building of CPs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              453
_journal_page_last               464
_journal_paper_doi               10.1039/D0CE01499K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C21 H35 N5 O4, 0.743(Br), 1.257(Cl), 2(H2 O)'
_chemical_formula_sum            'C21 H39 Br0.74 Cl1.26 N5 O6'
_chemical_formula_weight         561.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-07-21T13:34:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.729(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3269(2)
_cell_length_b                   18.7143(5)
_cell_length_c                   16.6875(5)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.87
_cell_measurement_wavelength     0.71073
_cell_volume                     2563.05(12)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_device_type
'Oxford Diffraction Limited  Xcalibur, Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.275
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.38
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1181
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.4631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0
_reflns_number_gt                5040
_reflns_number_total             6047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01499k2.cif
_cod_data_source_block           H2cb-teapa
_cod_depositor_comments
'Adding full bibliography for 7241511--7241512.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241512
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.898