Unveiling the structural features of the host‒guest complexes of carboxylated pillar[5]arene with viologen derivatives
Butkiewicz, Helena; Kosiorek, Sandra; Sashuk, Volodymyr; Danylyuk, Oksana; CrystEngComm 23 (2021) 1075–1082; doi:10.1039/D0CE01579B

data_7241819
_publ_section_title
;
 Unveiling the structural features of the host--guest complexes of
 carboxylated pillar[5]arene with viologen derivatives
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1075
_journal_page_last               1082
_journal_paper_doi               10.1039/D0CE01579B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C55 H49 O30, 0.5(C24 H22 N2), 2(C2 H6 0), 3(H2 O)'
_chemical_formula_sum            'C71 H78 N O35'
_chemical_formula_weight         1505.34
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.925(3)
_cell_angle_beta                 81.101(3)
_cell_angle_gamma                76.021(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9186(5)
_cell_length_b                   13.6147(6)
_cell_length_c                   21.7390(8)
_cell_measurement_reflns_used    11345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.6400
_cell_measurement_theta_min      3.3410
_cell_volume                     3663.0(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29147
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.710
_diffrn_reflns_theta_min         3.348
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         13627
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.1055
_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^)+(0.1617P)^2^+5.5149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.2965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10952
_reflns_number_total             13627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01579b1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241819--7241822.cif.'
_cod_database_code               7241819
_oxdiff_exptl_absorpt_empirical_full_min 0.194
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              44822