Metallamacrocycle-modified gold nanoparticles: a new pathway for surface functionalization
Hai-Xia Liu; Xin He; Liang Zhao; Chem.Commun. 50 (2014) 971–; doi:10.1039/c3cc47722c

data_7110263
_publ_section_title
;
 Metallamacrocycle-modified gold nanoparticles: a new pathway for surface
 functionalization
;
_journal_name_full               Chem.Commun.
_journal_page_first              971
_journal_paper_doi               10.1039/c3cc47722c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C78 H73 Au2 F12 N26 O15 S4'
_chemical_formula_weight         2364.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.410(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3858(9)
_cell_length_b                   13.9075(7)
_cell_length_c                   30.0241(13)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      68.79
_cell_measurement_theta_min      3.01
_cell_volume                     8721.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16005
_diffrn_reflns_theta_full        69.84
_diffrn_reflns_theta_max         69.84
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    8.062
_exptl_absorpt_correction_T_max  0.6886
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         16317
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+28.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                14640
_reflns_number_total             16317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47722c.txt
_cod_data_source_block           MMC-4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110263