Anion Binding with Two Polyammonium Macrocycles of Different Dimensionality
Thomas Clifford; Andrew Danby; José M. Llinares; Susan Mason; Nathaniel W. Alcock; Douglas Powell; Juan A. Aguilar; Enrique García-España; Kristin Bowman-James; Inorganic Chemistry 40 (2001) 4710–4720; doi:10.1021/ic010135l

data_4320179
_publ_contact_author
;
    Prof. Kristin Bowman-James
    Department of Chemistry
    University of Kansas
    2010 Malott Hall
    1251 Wescoe Hall Dr.
    Lawrence, KS  66045-7582  USA
;
_publ_contact_author_email       kbowmanjames@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644673
_publ_section_title
;
 Anion Binding with Two Polyammonium Macrocycles of Different
 Dimensionality
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4710
_journal_page_last               4720
_journal_paper_doi               10.1021/ic010135l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C36 H60 N8)6+ 6(N O3)- 2(H2 O)'
_chemical_formula_sum            'C36 H64 N14 O20'
_chemical_formula_weight         1013.01
_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                80.46(3)
_cell_angle_beta                 84.96(3)
_cell_angle_gamma                62.23(3)
_cell_formula_units_Z            2
_cell_length_a                   10.240(2)
_cell_length_b                   10.369(2)
_cell_length_c                   25.633(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      33.73
_cell_volume                     2374.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6986
_diffrn_reflns_theta_full        57.79
_diffrn_reflns_theta_max         57.79
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -2.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4952
_reflns_number_total             6558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010135l_5.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        2374.7(8)
_cod_database_code               4320179