A New Functional Bis(m-phenylene)-32-crown-10-Based Cryptand Host for Paraquats
Adam M.-P. Pederson; Ryan C. Vetor; Mason A. Rouser; Feihe Huang; Carla Slebodnick; Daniel V. Schoonover; Harry W. Gibson; Journal of Organic Chemistry 73 (2008) 5570–5573; doi:10.1021/jo8006368

data_4023550
_publ_contact_author             'Gibson, Harry W.'
_publ_contact_author_email       hwgibson@vt.edu
_publ_section_title
;
 A New Functional Bis(m-phenylene)-32-crown-10-Based
 Cryptand Host for Paraquats
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5570
_journal_page_last               5573
_journal_paper_doi               10.1021/jo8006368
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H48 O13, C12 H14 N2, C3 H6 O, 2(F6 P)'
_chemical_formula_sum            'C52 H68 F12 N2 O14 P2'
_chemical_formula_weight         1234.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-02-04T13:11:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.120(17)
_cell_angle_beta                 81.194(14)
_cell_angle_gamma                61.642(12)
_cell_formula_units_Z            2
_cell_length_a                   12.466(2)
_cell_length_b                   13.006(3)
_cell_length_c                   19.538(3)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.58
_cell_measurement_wavelength     0.71073
_cell_volume                     2751.8(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19449
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                3851
_reflns_number_total             9612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8006368-File003.cif
_cod_data_source_block           ap003
_cod_database_code               4023550