Guest Escape and Uptake in Nonporous Crystals of a Gold(I) Macrocycle
Andrea Deák; Tünde Tunyogi; Zoltán Károly; Szilvia Klébert; Gábor Pálinkás; Journal of the American Chemical Society 132 (2010) 13627–13629; doi:10.1021/ja105458e

data_4103149
_publ_contact_author_address
; Chemical Research Center of the Hungarian Academy of Sciences,
  Institute of Structural Chemistry,
  Supramolecular Laboratory,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-1143
_publ_contact_author_name        'Andrea De\'ak'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
 Guest Escape and Uptake in Nonporous Crystals of a Gold(I) Macrocycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13627
_journal_page_last               13629
_journal_paper_doi               10.1021/ja105458e
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C52 H44 Au2 P4, 2(N O3), H2 O'
_chemical_formula_sum            'C52 H46 Au2 N2 O7 P4'
_chemical_formula_weight         1328.72
_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
_cell_angle_alpha                100.796(2)
_cell_angle_beta                 99.262(2)
_cell_angle_gamma                93.0580(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4897(4)
_cell_length_b                   12.1851(4)
_cell_length_c                   19.8709(11)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.7308
_cell_measurement_theta_min      1.7076
_cell_volume                     2453.23(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.732
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_device_type  'R Axis Rapid'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9600
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    6.158
_exptl_absorpt_correction_T_max  0.5016
_exptl_absorpt_correction_T_min  0.0775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.221
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1108P)^2^+27.7549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                4903
_reflns_number_total             6353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105458e_si_002_1.cif
_cod_data_source_block           complex1H2O
_cod_original_cell_volume        2453.23(18)
_cod_database_code               4103149