Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the pyridine host–guest system
Vinodh, Mickey; Alipour, Fatemeh H.; Al-Azemi, Talal F.; IUCrData 9 (2024) x241073–; doi:10.1107/S2414314624010733

data_1573080
_publ_section_title
;
 Structural insights into 1,4-bis(neopentyloxy)pillar[5]arene and the
 pyridine host--guest system
;
_journal_coeditor_code           BT4159
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241073
_journal_paper_doi               10.1107/S2414314624010733
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C95 H140 N2 O10'
_chemical_formula_moiety         'C95 H140 N2 O10'
_chemical_formula_sum            'C95 H140 N2 O10'
_chemical_formula_weight         1470.08
_chemical_name_systematic
;
1,4-Bis(neopentyloxy)pillar[5]arene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.848(5)
_cell_length_b                   14.2452(14)
_cell_length_c                   27.679(2)
_cell_measurement_reflns_used    11195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     18866(3)
_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>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0865
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23011
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.217
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       Block
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.158
_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     526
_refine_ls_number_reflns         7942
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0931P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                3988
_reflns_number_total             7942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4159.cif
_cod_data_source_block           I
_cod_database_code               1573080
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              36569
_shelx_res_checksum              9275