A new series of dinuclear Au(i) complexes linked by diethynylpyridine groups
Li, Peiyi; Ahrens, Birte; Bond, Andrew D.; Davies, John E.; Koentjoro, Olivia F.; Raithby, Paul R.; Teat, Simon J.; Dalton Transactions  (2008) 1635–1646; doi:10.1039/b716664h

data_7003510
_publ_section_title
;
 A new series of dinuclear Au(i) complexes linked by diethynylpyridine
 groups
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1635
_journal_page_last               1646
_journal_paper_doi               10.1039/b716664h
_journal_year                    2008
_chemical_formula_sum            'C52 H40 Au2 Cl4 N2 P2'
_chemical_formula_weight         1290.53
_chemical_name_common            'Complex 5'
_chemical_name_systematic        'Complex 5'
_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                72.057(6)
_cell_angle_beta                 81.173(5)
_cell_angle_gamma                79.945(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4980(12)
_cell_length_b                   10.9270(8)
_cell_length_c                   12.4680(16)
_cell_measurement_reflns_used    8406
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     1205.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
"Collect" data collection software, Nonius B.V., 1998.
;
_computing_data_reduction
;
"Collect" data collection software, Nonius B.V., 1998.
;
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10292
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.405
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0021P)^2^+0.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3668
_reflns_number_total             4218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716664h.txt
_cod_data_source_block           pr9935
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003510