Metal-Organic Anion Receptors: Arranging Urea Hydrogen-Bond Donors to Encapsulate Sulfate Ions
Chantelle R. Bondy; Philip A. Gale; Stephen J. Loeb; Journal of the American Chemical Society 126 (2004) 5030–5031; doi:10.1021/ja039712q

data_4112495
_publ_contact_author
;
 Stephen J. Loeb
 Department of Chemistry and Biochemistry
 University of Windsor
 Windsor, Ontario, Canada
 N9B 3P4
 
;
_publ_contact_author_email       loeb@uwindsor.ca
_publ_contact_author_fax         '+ 519 973-7098 '
_publ_contact_author_phone       '+ 519 253-3000 ext 3529'
_publ_section_title
;
 Metal-Organic Anion Receptors: Arranging Urea Hydrogen-Bond Donors to
 Encapsulate Sulfate Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5030
_journal_page_last               5031
_journal_paper_doi               10.1021/ja039712q
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C62 H82 N14 O11 Pt S'
_chemical_formula_weight         1426.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.944(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.700(3)
_cell_length_b                   11.4505(16)
_cell_length_c                   27.823(4)
_cell_measurement_reflns_used    'reflections from 90 data frames'
_cell_measurement_temperature    173.5(1)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.5
_cell_volume                     6546.4(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.5(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'hemisphere 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32448
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.784872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.183
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          2.874
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+87.6556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                6293
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039712qsi-sulfate.cif
_cod_data_source_block           '[PtL4]SO4(L=8-(n-butylurea)iso-quinoline)'
_cod_original_cell_volume        6546.2(16)
_cod_database_code               4112495