Redox-Responsive Complexation between a Pillar[5]arene with Mono(ethylene oxide) Substituents and Paraquat
Chi, Xiaodong; Xue, Min; Yao, Yong; Huang, Feihe; Organic Letters 15 (2013) 4722–; doi:10.1021/ol402048n

data_1512317
_publ_section_title
;
 Redox-Responsive Complexation between a Pillar[5]arene with Mono(ethylene
 oxide) Substituents and Paraquat
;
_journal_issue                   18
_journal_name_full               'Organic Letters'
_journal_page_first              4722
_journal_paper_doi               10.1021/ol402048n
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C65 H90 O20'
_chemical_formula_sum            'C65 H90 O20'
_chemical_formula_weight         1191.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.099(3)
_cell_angle_beta                 92.419(2)
_cell_angle_gamma                95.634(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1091(4)
_cell_length_b                   15.1076(5)
_cell_length_c                   17.2194(5)
_cell_measurement_reflns_used    7768
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      67.2835
_cell_measurement_theta_min      3.6748
_cell_volume                     3619.17(19)
_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      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23963
_diffrn_reflns_theta_full        67.40
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.7965
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         1.154
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3029
_reflns_number_gt                8901
_reflns_number_total             12643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol402048n_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3619.19(18)
_cod_database_code               1512317