Gold(I) Macrocycles and Topologically Chiral [2]Catenanes
Christopher P. McArdle; Steve Van; Michael C. Jennings; Richard J. Puddephatt; Journal of the American Chemical Society 124 (2002) 3959–3965; doi:10.1021/ja012006+

data_4114726
_publ_section_title
;
 Gold(I) Macrocycles and Topologically Chiral [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3959
_journal_page_last               3965
_journal_paper_doi               10.1021/ja012006+
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C57 H54.5 Au2 Br O3 P2'
_chemical_formula_weight         1323.29
_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                 99.1970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1462(4)
_cell_length_b                   12.8256(2)
_cell_length_c                   39.3165(7)
_cell_measurement_temperature    150(2)
_cell_volume                     10028.3(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_sigmaI/netI    0.1691
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            81751
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.749
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.1302
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.569
_refine_diff_density_min         -2.481
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         22888
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          1.359
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                10075
_reflns_number_total             22888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0120062B_2.cif
_cod_data_source_block           complex5a
_cod_original_formula_sum        'C57 H54.50 Au2 Br O3 P2'
_cod_database_code               4114726