1-[1,4-Bis(but-3-en-1-yloxy)]-2,3,4,5-(1,4-dimethoxy)pillar[5]arene–1,4-dibromobutane 1:1 inclusion complex
Vinodh, Mickey; Al-Azemi, Talal F.; IUCrData 8 (2023) x230588–; doi:10.1107/S2414314623005886

data_1569534
_publ_section_title
;
 1-[1,4-Bis(but-3-en-1-yloxy)]-2,3,4,5-(1,4-dimethoxy)pillar[5]arene--1,4-dibromobutane
 1:1 inclusion complex
;
_journal_coeditor_code           XU4051
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230588
_journal_paper_doi               10.1107/S2414314623005886
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C51 H58 O10, C4 H8 Br2'
_chemical_formula_moiety         'C51 H58 O10, C4 H8 Br2'
_chemical_formula_sum            'C55 H66 Br2 O10'
_chemical_formula_weight         1046.89
_chemical_name_systematic
;
1-[1,4-Di(but-3-en-1-yloxy)]-2,3,4,5-(1,4-dimethoxy)pillar[5]arene--\
1,4-dibromobutane (1/1)
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 104.775(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3071(12)
_cell_length_b                   22.044(3)
_cell_length_c                   21.557(3)
_cell_measurement_reflns_used    8137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.17
_cell_volume                     5195.5(12)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2016)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2016)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure (Rigaku, 2017)
;
_diffrn_ambient_temperature      293(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  0.0549
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16532
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         3.163
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1359P)^2^+2.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                2385
_reflns_number_total             4576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4051.cif
_cod_data_source_block           I
_cod_original_cell_volume        5195.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569534
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.738
_shelx_hkl_checksum              18392
_shelx_res_checksum              72740