Positive Homotropic Allosteric Binding of Silver(I) Cations in a Schiff Base Oligopyrrolic Macrocycle
Jonathan L. Sessler; Elisa Tomat; Vincent M. Lynch; Journal of the American Chemical Society 128 (2006) 4184–4185; doi:10.1021/ja0582004

data_4110498
_publ_section_title
;
 Positive Homotropic Allosteric Binding of Silver(I) Cations in a Schiff
 Base Oligopyrrolic Macrocycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4184
_journal_page_last               4185
_journal_paper_doi               10.1021/ja0582004
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C61 H82 Ag2 N8 O9'
_chemical_formula_weight         1287.09
_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                103.526(1)
_cell_angle_beta                 104.757(1)
_cell_angle_gamma                94.708(1)
_cell_formula_units_Z            2
_cell_length_a                   14.0709(2)
_cell_length_b                   14.4030(2)
_cell_length_c                   16.1673(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3045.40(9)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13844
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPrep SHELXTL/PC, Siemens Analytical'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needles
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13844
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.450
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                7277
_reflns_number_total             13844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0582004si20051202_122539.cif
_cod_data_source_block           agusa
_cod_original_cell_volume        3045.39(8)
_cod_database_code               4110498