Positive homotropic allosteric binding of silver(I) ions in multidentate azacalixpyridine macrocycles: effect on the formation and stabilization of silver nanoparticles
Xin He; Xiao-Bin; Xun Wang; Liang Zhao; Chem.Commun. 49 (2013) 7153–; doi:10.1039/c3cc43415j

data_7109576
_publ_section_title
;
 Positive homotropic allosteric binding of silver(I) ions in multidentate
 azacalixpyridine macrocycles: effect on the formation and stabilization
 of silver nanoparticles
;
_journal_name_full               Chem.Commun.
_journal_page_first              7153
_journal_paper_doi               10.1039/c3cc43415j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C63 H69 Ag3 F9 N18 O11.5 S3'
_chemical_formula_weight         1853.15
_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                94.475(4)
_cell_angle_beta                 90.360(4)
_cell_angle_gamma                104.014(5)
_cell_formula_units_Z            2
_cell_length_a                   13.1897(7)
_cell_length_b                   13.7061(8)
_cell_length_c                   20.5215(11)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      73.8984
_cell_measurement_theta_min      3.3339
_cell_volume                     3587.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27071
_diffrn_reflns_theta_full        74.06
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    8.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         13900
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0648P)^2^+12.5483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                10061
_reflns_number_total             13900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43415j.txt
_cod_data_source_block           Complex2
_cod_original_cell_volume        3587.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C63 H69 Ag3 F9 N18 O11.50 S3'
_cod_database_code               7109576