Smart Molecular Helical Springs as Tunable Receptors
Ok-Sang Jung; Yun Ju Kim; Young-A Lee; Jong Ku Park; Hee K. Chae; Journal of the American Chemical Society 122 (2000) 9921–9925; doi:10.1021/ja001618b

data_4116185
_publ_section_title
;
 Smart Molecular Helical Springs as Tunable Receptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9921
_journal_page_last               9925
_journal_paper_doi               10.1021/ja001618b
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C10 H8 Ag B F4 N2 O'
_chemical_formula_weight         366.86
_chemical_name_common            '[Ag(Py2O)]BF4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 104.72(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   10.483(4)
_cell_length_b                   8.9330(10)
_cell_length_c                   13.707(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1241.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2012
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.664
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             712
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+1.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                1894
_reflns_number_total             1912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001618b_2.cif
_cod_data_source_block           ag
_cod_database_code               4116185