Anion-Controlled Ion-Pair Recognition of Paraquat by a Bis(m-phenylene)-32-crown-10 Derivative Heteroditopic Host
Kelong Zhu; Shijun Li; Feng Wang; Feihe Huang; Journal of Organic Chemistry 74 (2009) 1322–1328; doi:10.1021/jo802683d

data_4024317
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
Anion-Controlled Ion-Pair Recognition of Paraquat by a
Bis(m-phenylene)-32-crown-10 Derivative Heteroditopic Host
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1322
_journal_page_last               1328
_journal_paper_doi               10.1021/jo802683d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C65 H88 F12 N6 O14 P2'
_chemical_formula_weight         1467.35
_chemical_name_systematic
; 
 ? 
;
_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                92.410(7)
_cell_angle_beta                 94.883(6)
_cell_angle_gamma                90.353(7)
_cell_formula_units_Z            2
_cell_length_a                   11.224(3)
_cell_length_b                   13.322(3)
_cell_length_c                   24.853(6)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.707
_cell_measurement_theta_min      4.399
_cell_volume                     3699.0(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_av_sigmaI/netI    0.3204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19726
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71143
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13567
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.3018
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.191
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.3331
_reflns_number_gt                5777
_reflns_number_total             13567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802683d_si_001_1.cif
_cod_data_source_block           2-3a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024317