Halogen bonded polypseudorotaxanes based on a pillar[5]arene host
Eichstaedt, K.; Wicher, B.; Gdaniec, M.; Połoński, T.; CrystEngComm 18 (2016) 5807–; doi:10.1039/C6CE01416J

data_7225787
_publ_section_title
;
 Halogen bonded polypseudorotaxanes based on a pillar[5]arene host
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5807
_journal_paper_doi               10.1039/C6CE01416J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'2(C45 H50 O10), 2(C10 H14 N4), 3(C7 H8), 2(C4 I2)'
_chemical_formula_sum            'C139 H152 I4 N8 O20'
_chemical_formula_weight         2762.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                72.1610(10)
_cell_angle_beta                 83.4890(10)
_cell_angle_gamma                73.8060(10)
_cell_formula_units_Z            1
_cell_length_a                   11.69920(10)
_cell_length_b                   14.9802(2)
_cell_length_c                   20.2256(3)
_cell_measurement_reflns_used    63843
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.51
_cell_measurement_theta_min      2.29
_cell_volume                     3238.85(7)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.515
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.116
_exptl_absorpt_correction_T_max  8.13
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, 2014
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00144(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+1.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13303
_reflns_number_total             13528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01416j2.cif
_cod_data_source_block           MeP5A-1-3
_cod_depositor_comments
'Adding full bibliography for 7225786--7225788.cif.'
_cod_database_code               7225787
_shelx_estimated_absorpt_t_min   0.140
_shelx_estimated_absorpt_t_max   0.294
_shelxl_version_number           2014-3
_shelx_res_checksum              75737