A Surprising Host-Guest Relationship between 1,2-Dichloroethane and the Cesium Complex of Tetrabenzo-24-crown-8
Tatiana G. Levitskaia; Jeffrey C. Bryan; Richard A. Sachleben; John D. Lamb; Bruce A. Moyer; Journal of the American Chemical Society 122 (2000) 554–562; doi:10.1021/ja992760j

data_4115895
_publ_section_title
;
 A Surprising Host-Guest Relationship between 1,2-Dichloroethane and the
 Cesium Complex of Tetrabenzo-24-crown-8
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1021/ja992760j
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         '(C36 H40 O8 Cl4 Cs +1) (N O3 -1) (H2 O)'
_chemical_formula_sum            'C36 H42 Cl4 Cs N O12'
_chemical_formula_weight         955.42
_chemical_name_common
;
tetrabenzo-24-crown-8-bis(1,2-dichlorethane)cesium nitrate hydrate
;
_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                90.670(19)
_cell_angle_beta                 104.65(2)
_cell_angle_gamma                117.435(18)
_cell_formula_units_Z            2
_cell_length_a                   13.355(3)
_cell_length_b                   13.465(3)
_cell_length_c                   13.642(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      10.2
_cell_volume                     2082.9(10)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       Omega-theta-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  0.031
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11004
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .61
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .29
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.40
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+7.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.171
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                7528
_reflns_number_total             9062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja992760j.cif
_cod_data_source_block           etol
_cod_original_cell_volume        2082.9(8)
_cod_database_code               4115895