Substitution Reaction Studies on [Au2Cl2(μ-dppf)] (dppf = 1,1'-Bis(diphenylphosphino)ferrocene). Synthesis of the First Gold(I) Complex with a μ3-2-Pyridinethiolate Ligand
Fernando Canales; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna; Cristina Sarroca; Inorganic Chemistry 36 (1997) 5206–5211; doi:10.1021/ic9704445

data_4323665
_publ_contact_author
;
        For X-ray structures
        Jones, Peter G.
        Institut f\"ur Analytische und Anorganische Chemie
        Technische Universit\"at Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email       jones@xray36.anchem.nat.tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Substitution Reaction Studies on [Au2Cl2(\m-dppf)] (dppf =
 1,1'-Bis(diphenylphosphino)ferrocene). Synthesis of the First Gold(I)
 Complex with a \m3-2-Pyridinethiolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5206
_journal_page_last               5211
_journal_paper_doi               10.1021/ic9704445
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C36 H32 Au2 Cl6 Fe P2'
_chemical_formula_weight         1189.04
_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
_cell_angle_alpha                81.82(2)
_cell_angle_beta                 74.45(3)
_cell_angle_gamma                70.56(2)
_cell_formula_units_Z            1
_cell_length_a                   8.671(2)
_cell_length_b                   9.867(2)
_cell_length_c                   12.359(3)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3.8
_cell_volume                     959.0(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4365
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       'prism (cut)'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0687
_refine_ls_wR_factor_obs         0.0663
_reflns_number_observed          3010
_reflns_number_total             3342
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9704445_1.cif
_cod_data_source_block           extrem
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (22 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323665