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_7114511
_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            'C30 H49 Ca I2 N3 O8'
_chemical_formula_weight         873.60
_chemical_name_systematic
'N,N-bis-(2-(4-hydroxy)ethyl)-diaza-18crown-6.calcium diiodide'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.992(3)
_cell_length_b                   17.5027(15)
_cell_length_c                   12.9431(11)
_cell_measurement_temperature    173(2)
_cell_volume                     7474.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22731
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.6525
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3140
_reflns_number_total             4203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204311b.txt
_cod_data_source_block           e:\_georg~1\jxh\jx19e5~1\sss
_cod_database_code               7114511