Single-crystal X-ray diffraction study of a host–guest system comprising monofunctionalized-hydroxy pillar[5]arene and 1-octanamine
Al-Azemi, Talal F.; Vinodh, Mickey; Mohamod, Abdirahman A.; Alipour, Fatemeh H.; Acta Crystallographica Section E 74 (2018) 1117–1120; doi:10.1107/S2056989018010034

data_2242567
_publ_section_title
;
 Single-crystal X-ray diffraction study of a host--guest system comprising
 monofunctionalized-hydroxy pillar[5]arene and 1-octanamine
;
_journal_coeditor_code           DX2005
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1117
_journal_page_last               1120
_journal_paper_doi               10.1107/S2056989018010034
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C44 H48 O10, C8 H19 N1, H2 O'
_chemical_formula_sum            'C52 H69 N O11'
_chemical_formula_weight         884.08
_chemical_name_common
'1,2,3,4-(1,4-Dimethoxy)-5-(1-hydroxy-4-methoxy)-pillar[5]arene--1-octanamine--water (1/1/1)'
_chemical_name_systematic
'10,15,19,25,27,28,31,33,34-Nonamethoxyhexacyclo[21.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}]pentatriaconta-1(25),3(35),4,6(34),8,10,13,15,18,20,23,26,28,30,32-pentadecaen-4-ol--1-octanamine--water (1/1/1)'
_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-2017/1
_cell_angle_alpha                91.433(11)
_cell_angle_beta                 90.181(11)
_cell_angle_gamma                119.182(9)
_cell_formula_units_Z            2
_cell_length_a                   12.147(12)
_cell_length_b                   12.341(12)
_cell_length_c                   19.406(19)
_cell_measurement_reflns_used    1156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      3.15
_cell_volume                     2539(4)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009);
<i>CrystalStructure</i> (Rigaku, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015); <i>ShelXl</i>e (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution
;
<i>Il Milione</i> (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0782
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19245
_diffrn_reflns_theta_full        24.747
_diffrn_reflns_theta_max         24.747
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       platelet
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8604
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3488
_reflns_number_gt                3452
_reflns_number_total             8604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2005sup1.cif
_cod_data_source_block           I
_cod_database_code               2242567
_cod_database_fobs_code          2242567
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              80581
_shelx_res_checksum              52043