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_7110262
_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            'C54 H60 Ag2 F12 N18 O2 P2'
_chemical_formula_weight         1498.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                98.79(3)
_cell_angle_beta                 98.78(3)
_cell_angle_gamma                99.16(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3519(17)
_cell_length_b                   12.047(2)
_cell_length_c                   15.107(3)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4836
_cell_measurement_theta_min      1.7412
_cell_volume                     1458.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10912
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+6.4255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                6894
_reflns_number_total             7642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47722c.txt
_cod_data_source_block           MMC-1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7110262