[μ-Ferrocene-1,1'-diylbis(diphenylphosphine)-κ^2^<i>P</i>:<i>P</i>']bis[chloridogold(I)]
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Shardlow, Ellen; Acta Crystallographica Section E 63 (2007) m1697–m1697; doi:10.1107/S1600536807023835

data_2213699
_publ_contact_author_address
;
 Department of Chemistry,
 University of Basel,
 Spitalstrasse 51,
 CH-4056 Basel, Switzerland.
;
_publ_contact_author_email       catherine.housecroft@unibas.ch
_publ_contact_author_fax         '+41 61 267 1018'
_publ_contact_author_name        'Prof. Catherine E. Housecroft'
_publ_contact_author_phone       '+41 61 267 1008'
_publ_section_title
'[\m-Ferrocene-1,1'-diylbis(diphenylphosphine)-\k^2^<i>P</i>:<i>P</i>']bis[chloridogold(I)]'
_journal_coeditor_code           BT2366
_journal_date_accepted           2007-05-15
_journal_date_recd_electronic    2007-05-14
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1697
_journal_page_last               m1697
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807023835
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Au2 Cl2 {Fe (C17 H14 P)2}]'
_chemical_formula_moiety         'C34 H28 Au2 Cl2 Fe1 P2'
_chemical_formula_sum            'C34 H28 Au2 Cl2 Fe P2'
_chemical_formula_weight         1019.23
_chemical_name_systematic
'[\m-Ferrocene-1,1'-diylbis(diphenylphosphine)-\k^2^P:P']bis[chloridogold(I)]'
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                80.9701(7)
_cell_angle_beta                 86.0279(7)
_cell_angle_gamma                81.6056(7)
_cell_formula_units_Z            1
_cell_length_a                   8.62730(10)
_cell_length_b                   9.04010(10)
_cell_length_c                   10.37150(10)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     789.417(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_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            9181
_diffrn_reflns_theta_full        30.004
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         1.990
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.017
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.28
_refine_ls_extinction_coef       17.7(19)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000912
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick (1997)
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.29P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0604
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4217
_reflns_number_total             4616
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bt2366.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        789.417(14)
_cod_original_formula_sum        'C34 H28 Au2 Cl2 Fe1 P2'
_cod_database_code               2213699
_cod_database_fobs_code          2213699