[μ-1,1'-Bis(diphenylphosphino)ferrocene]bis{[(<i>Z</i>)-<i>O</i>-ethyl <i>N</i>-phenylthiocarbamato-κ<i>S</i>]gold(I)} dichloromethane solvate
Ho, Soo Yei; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) m608–m609; doi:10.1107/S160053681001562X

data_2226255
_publ_section_title
;
 [\m-1,1'-Bis(diphenylphosphino)ferrocene]bis{[(<i>Z</i>)-<i>O</i>-ethyl
 <i>N</i>-phenylthiocarbamato-\k<i>S</i>]gold(I)} dichloromethane
 solvate
;
_journal_coeditor_code           PK2245
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_page_last               m609
_journal_paper_doi               10.1107/S160053681001562X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Au2 Fe (C9 H10 N O S)2 (C17 H14 P)2], C H2 Cl2'
_chemical_formula_moiety         'C52 H48 Au2 Fe N2 O2 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C53 H50 Au2 Cl2 Fe N2 O2 P2 S2'
_chemical_formula_weight         1393.69
_chemical_name_systematic
;
[\m-1,1'-Bis(diphenylphosphino)ferrocene]bis{[(<i>Z</i>)-<i>O</i>-ethyl
<i>N</i>-phenylthiocarbamato-\k<i>S</i>]gold(I)} dichloromethane solvate
;
_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                108.045(8)
_cell_angle_beta                 103.177(8)
_cell_angle_gamma                106.853(8)
_cell_formula_units_Z            1
_cell_length_a                   8.442(3)
_cell_length_b                   12.957(5)
_cell_length_c                   13.440(5)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.6
_cell_volume                     1253.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8618
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.84
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                5025
_reflns_number_total             5688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2245.cif
_cod_data_source_block           I
_cod_original_cell_volume        1253.5(9)
_cod_database_code               2226255
_cod_database_fobs_code          2226255