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_7241822
_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 H48 O20, C14 H18 N2, 5.27 (H2 O)'
_chemical_formula_sum            'C67 H72.54 N2 O35.27'
_chemical_formula_weight         1470.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 111.934(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4549(4)
_cell_length_b                   12.53080(10)
_cell_length_c                   26.2757(4)
_cell_measurement_reflns_used    15857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.9692
_cell_measurement_theta_min      3.3480
_cell_volume                     6552.80(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_min         3.474
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.35.21b (Rigaku Oxford Diffraction, 2012)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             3083
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         12768
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1331P)^2^+2.6451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9469
_reflns_number_total             12768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01579b1.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7241819--7241822.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241822
_shelxl_version_number           2013-4
_shelx_res_checksum              20922