Calcium cation complexation by lariat ether receptors having arene-terminated sidearms
Hu, Jiaxin; Barbour, Leonard J.; Ferdani, Riccardo; Gokel, George W.; Chemical Communications  (2002) 1806–; doi:10.1039/b204311b

data_7114510
_publ_section_title
;
 Calcium cation complexation by lariat ether receptors having
 arene-terminated sidearms
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1806
_journal_paper_doi               10.1039/b204311b
_journal_year                    2002
_chemical_formula_sum            'C20 H40 Ca I2 N2 O9'
_chemical_formula_weight         746.42
_chemical_name_systematic
;
N-2-((3-indolyl)ethyl)aza-15-crown-5.calcium diiodide
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8848(12)
_cell_length_b                   12.7563(16)
_cell_length_c                   12.3719(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1462.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9284
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  0.6486
_exptl_absorpt_correction_T_min  0.5887
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.210
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5986
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204311b.txt
_cod_data_source_block           e:\_georg~1\jxh\jx19ef~1\sad
_cod_database_code               7114510