Selective isolation of gold facilitated by second-sphere coordination with alpha-cyclodextrin
Zhichang Liu; Marco Frasconi; Juying Lei; Zachary J. Brown; Zhixue Zhu; Dennis Cao; Julien Iehl; Guoliang Liu; Albert C. Fahrenbach; Youssry Y. Botros; Omar K. Farha; Joseph T. Hupp; Chad A. Mirkin; J. Fraser Stoddart; Nature Communications 4 (2013) 1855–; doi:10.1038/ncomms2891

data_1548332
_publ_section_title
;
 Selective isolation of gold facilitated by second-sphere coordination
 with alpha-cyclodextrin
;
_journal_name_full               'Nature Communications'
_journal_page_first              1855
_journal_paper_doi               10.1038/ncomms2891
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety
'C84 H134 K O72, 0.79(Au Cl4), 20(O), 0.21(Cl)'
_chemical_formula_sum            'C84 H134 Au0.79 Cl3.36 K O92'
_chemical_formula_weight         2928.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7337(3)
_cell_length_b                   24.3445(5)
_cell_length_c                   19.2645(4)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.40
_cell_measurement_theta_min      4.37
_cell_volume                     6987.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23059
_diffrn_reflns_theta_full        64.85
_diffrn_reflns_theta_max         64.85
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
  
 Diffuse, disordered solvent molecules could not be adequately modeled.  The 
 bypass procedure in Platon (Spek, 1990) was used to remove the electronic 
 contribution from these solvents. The total potential solvent accessible void 
 volume was 986.6 Ang^3^ and the electron count / cell = 137. As the exact 
 solvent content is not known, the reported formula reflects only the atoms 
 used in the refinement. 
  
;
_refine_diff_density_max         3.461
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1660
_refine_ls_number_reflns         23059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+13.8636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                22170
_reflns_number_total             23059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms2891-s5.cif
_cod_data_source_block           n1334b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6987.3(2)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1548332