A pillar[6]arene with mono(ethylene oxide) substituents: synthesis and complexation with diquat
Xiaodong Chi; Min Xue; Yingjie Ma; Xuzhou Yan; Feihe Huang; Chem.Commun. 49 (2013) 8175–; doi:10.1039/c3cc43940b

data_7109717
_publ_section_title
;
 A pillar[6]arene with mono(ethylene oxide) substituents: synthesis and
 complexation with diquat
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              8175
_journal_paper_doi               10.1039/c3cc43940b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C94 H126 F12 N4 O24 P2'
_chemical_formula_sum            'C94 H126 F12 N4 O24 P2'
_chemical_formula_weight         1985.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.616(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.5938(13)
_cell_length_b                   13.3342(3)
_cell_length_c                   38.3519(8)
_cell_measurement_reflns_used    10160
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      67.3254
_cell_measurement_theta_min      3.5009
_cell_volume                     19901.4(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35832
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         16879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1369P)^2^+30.3649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                13166
_reflns_number_total             16879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43940b.txt
_cod_data_source_block           global
_cod_original_cell_volume        19901.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109717