Encapsulated dichloroethane-mediated interlocked supramolecular polymeric assembly of A1/A2-dihydroxy-octyloxy pillar[5]arene 1,2-dichloroethane monosolvate
Al-Azemi, Talal F.; Vinodh, Mickey; Mohamod, Abdirahman A.; Alipour, Fatemeh H.; Acta Crystallographica Section E 74 (2018) 1471–1474; doi:10.1107/S2056989018013415

data_2242652
_publ_section_title
;
 Encapsulated dichloroethane-mediated interlocked supramolecular polymeric
 assembly of A1/A2-dihydroxy-octyloxy pillar[5]arene 1,2-dichloroethane
 monosolvate
;
_journal_coeditor_code           DX2009
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1471
_journal_page_last               1474
_journal_paper_doi               10.1107/S2056989018013415
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C99 H158 O10 , C2 H4 Cl2'
_chemical_formula_moiety         'C99 H158 O10 , C2 H4 Cl2'
_chemical_formula_sum            'C101 H162 Cl2 O10'
_chemical_formula_weight         1607.20
_chemical_name_systematic
;
1-(1,4-Dihydroxy)-2,3,4,5-(1,4-dioctyloxy)pillar[5]arene 1,2-dichloroethane
 solvent
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.275(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.4629(12)
_cell_length_b                   20.2692(7)
_cell_length_c                   15.3703(11)
_cell_measurement_reflns_used    11636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      3.09
_cell_volume                     9799.6(9)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2010)
;
_computing_molecular_graphics
;
Mercury  (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015),
<i>ShelXle</i>  (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 0.998
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.337
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       Block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+2.8339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                7023
_reflns_number_total             9959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2009sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        9799.7(9)
_cod_database_code               2242652
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              50677
_shelx_res_checksum              5120
_cod_database_fobs_code 2242652