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_4323667
_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            'C56 H49 Au3 Cl2 F6 Fe N O6 P3 S3'
_chemical_formula_weight         1852.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 102.17(2)
_cell_angle_gamma                90.00
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_cell_length_c                   31.059(7)
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_cell_measurement_theta_min      3
_cell_volume                     5955(2)
_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
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_diffrn_reflns_theta_min         3.01
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_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
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_exptl_crystal_description       tablet
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_refine_ls_number_reflns         10460
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_refine_ls_R_factor_obs          0.0674
_refine_ls_shift/esd_max         0.103
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0867P)^2^] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1886
_refine_ls_wR_factor_obs         0.1532
_reflns_number_observed          4718
_reflns_number_total             10472
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9704445_3.cif
_cod_data_source_block           matrix
_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 (8 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 (36
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^)+(0.0867P)^2^] 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^)+(0.0867P)^2^] where P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5954.8(22)
_cod_database_code               4323667