Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene
Vinodh, Mickey; Al-Azemi, Talal F.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024009216

data_2023255
_publ_section_title
;
 Crystal structure and supramolecular features of a host--guest inclusion
 complex based on A1/A2-hetero-difunctionalized pillar[5]arene
;
_journal_coeditor_code           JQ2036
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024009216
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C47 H53.18 Br0.82 O10, C6 H8 N2'
_chemical_formula_moiety         'C47 H53.18 Br0.82 O10, C6 H8 N2'
_chemical_formula_sum            'C53 H61.18 Br0.82 N2 O10'
_chemical_formula_weight         951.38
_chemical_name_systematic
;
A1/A2-Bromobutoxy--hydroxy difunctionalized pillar[5]arene--
hexanedinitrile (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 92.659(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9686(12)
_cell_length_b                   21.180(2)
_cell_length_c                   20.107(2)
_cell_measurement_reflns_used    22410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      3.04
_cell_volume                     5091.5(9)
_computing_cell_refinement
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear 2.1 (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46597
_diffrn_reflns_theta_full        24.969
_diffrn_reflns_theta_max         24.969
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       Block
_exptl_crystal_F_000             2007
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     1090
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0926P)^2^+0.6834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                5350
_reflns_number_total             8895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023255
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              32965
_shelx_res_checksum              52664