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_4103150
_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,  0.81(C H4 O), 2(N O3)'
_chemical_formula_sum            'C52.81 H47.23 Au2 N2 O6.81 P4'
_chemical_formula_weight         1336.51
_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
_cell_angle_alpha                100.672(7)
_cell_angle_beta                 99.456(7)
_cell_angle_gamma                91.690(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2469(16)
_cell_length_b                   12.2663(19)
_cell_length_c                   19.899(3)
_cell_measurement_reflns_used    77624
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.00
_cell_volume                     2419.8(7)
_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      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75073
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.243
_exptl_absorpt_correction_T_max  0.5741
_exptl_absorpt_correction_T_min  0.1365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1301
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.424
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+29.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                7584
_reflns_number_total             8534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105458e_si_002_2.cif
_cod_data_source_block           complex1MeOH
_cod_original_cell_volume        2419.8(6)
_cod_database_code               4103150