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_7241511
_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  H33  N5  O4  Cl  Pb1 (ClO4)'
_chemical_formula_sum            'C21 H33 Cl2 N5 O8 Pb'
_chemical_formula_weight         761.61
_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   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2019-05-21T14:04:46-00:00
_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                 93.307(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2878(4)
_cell_length_b                   19.5609(8)
_cell_length_c                   12.4512(4)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.37
_cell_measurement_wavelength     0.71073
_cell_volume                     2744.64(17)
_computing_cell_refinement       'SAINT V3.37A (Bruker, 2015) in Apex2 suite'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker X8 APEX'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'Omega  and  phi rotation with narrow frames'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.231
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'Fine focus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.394
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.172
_platon_squeeze_details
;
TITL shelxt_a.res in P2(1)/n
CELL   11.2878   19.5609   12.4512     90.00     93.31     90.00
SPGR P21/n
C101 1.001 0.925 0.561 !       4.20 eA-3
C102 0.636 0.469 0.102 !       3.90 eA-3
C103 0.568 0.499 0.089 !       3.63 eA-3
C104 0.500 0.465 0.001 !       3.56 eA-3
C105 0.984 0.093 0.494 !       3.17 eA-3
Q106 0.858 0.312 0.629 !       1.78 eA-3
Q107 0.218 0.363 0.200 !       1.70 eA-3
Q108 0.141 0.607 0.366 !       1.59 eA-3
Q109 0.050 0.645 0.377 !       1.54 eA-3
Q110 0.186 0.080 0.248 !       1.35 eA-3
Q111 0.364 0.362 0.094 !       1.30 eA-3
Q112 0.798 0.359 0.593 !       0.96 eA-3
Q113 0.344 0.732 0.139 !       0.80 eA-3
Q114 0.426 0.424 0.898 !       0.79 eA-3
Q115 0.933 0.969 0.330 !       0.76 eA-3
C116 0.942 0.938 0.446 !       0.69 eA-3
Q117 0.223 0.651 0.075 !       0.66 eA-3
Q118 0.186 0.565 0.605 !       0.64 eA-3
Q119 0.029 0.138 0.578 !       0.64 eA-3
Q120 0.568 0.636 0.963 !       0.63 eA-3
Q121 0.688 0.450 0.375 !       0.63 eA-3
Q122 0.155 0.525 0.531 !       0.62 eA-3
Q123 0.073 0.050 0.457 !       0.60 eA-3
Q124 0.620 0.976 0.114 !       0.57 eA-3
Q125 0.187 0.420 0.957 !       0.57 eA-3
Q126 0.312 0.180 0.519 !       0.56 eA-3
C127 0.025 0.996 0.407 !       0.56 eA-3
Q128 0.519 0.011 0.159 !       0.55 eA-3
Q129 0.161 0.781 0.317 !       0.54 eA-3
Q130 0.685 0.126 0.803 !       0.54 eA-3
Q131 0.128 0.706 0.436 !       0.54 eA-3
Q132 0.342 0.200 0.555 !       0.54 eA-3
Q133 0.888 0.137 0.081 !       0.53 eA-3
Q134 0.076 0.316 0.986 !       0.53 eA-3
Q135 0.078 0.839 0.169 !       0.53 eA-3
Q136 0.683 0.658 0.383 !       0.52 eA-3
Q137 0.356 0.359 0.322 !       0.52 eA-3
Q138 0.672 0.684 0.033 !       0.51 eA-3
Q139 0.045 0.139 0.385 !       0.51 eA-3
Q140 0.583 0.558 0.201 !       0.51 eA-3
Q141 0.322 0.622 0.280 !       0.50 eA-3
Q142 0.217 0.079 0.562 !       0.50 eA-3
;
_refine_diff_density_max         1.528
_refine_diff_density_min         -2.5
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0269P)^2^+11.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0
_reflns_number_gt                5645
_reflns_number_total             6083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01499k2.cif
_cod_data_source_block           aemPb
_cod_depositor_comments
'Adding full bibliography for 7241511--7241512.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241511
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.406
_shelx_shelxl_version_number     2018/1
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              52669