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_4114727
_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            'C56.5 H53 Au2 Br Cl3 O2.5 P2'
_chemical_formula_weight         1414.12
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.052(2)
_cell_angle_beta                 93.098(2)
_cell_angle_gamma                102.873(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2137(3)
_cell_length_b                   20.7128(7)
_cell_length_c                   24.6213(7)
_cell_measurement_temperature    150(2)
_cell_volume                     5372.7(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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.090
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52288
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    6.449
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_correction_T_min  0.2479
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.472
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         23138
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          1.110
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                13265
_reflns_number_total             23138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0120062B_3.cif
_cod_data_source_block           complex5b
_cod_original_formula_sum        'C56.50 H53 Au2 Br Cl3 O2.50 P2'
_cod_database_code               4114727