Polymers and rings in gold(I) diphosphine complexes: linking gold rings through aurophilic interactions
Brandys, Marie-Claude; Puddephatt, Richard J.; Chemical Communications  (2001) 1280–; doi:10.1039/b103020p

data_7114984
_publ_section_title
;
 Polymers and rings in gold(I) diphosphine complexes: linking gold rings
 through aurophilic interactions
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1280
_journal_paper_doi               10.1039/b103020p
_journal_year                    2001
_chemical_formula_sum            'C60 H56 Au2 Cl4 F6 O4 P4'
_chemical_formula_weight         1586.61
_chemical_name_common            complex1c
_chemical_name_systematic        ?
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7641(8)
_cell_length_b                   13.3249(3)
_cell_length_c                   19.5994(8)
_cell_measurement_temperature    150(2)
_cell_volume                     5945.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1421
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12645
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.281
_exptl_absorpt_correction_T_max  0.6774
_exptl_absorpt_correction_T_min  0.2207
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.504
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         12645
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          2.627
_refine_ls_shift/su_mean         0.114
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                5688
_reflns_number_total             12645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103020p.txt
_cod_data_source_block           00179i
_cod_database_code               7114984
_cod_depositor_comments
;
 Marking attached hydrogen atoms and correcting chemical formula
 sum after consulting the orginal publication.

 Antanas Vaitkus,
 2016-12-06
;