Au‒O Interactions and others in triphenylphosphinegold(I) sulfanylpropenoates with diverse structures
Elena Barreiro; José S. Casas; María D. Couce; Agustín Sánchez; José Sordo; José M. Varela; Ezequiel M. Vázquez-López; Dalton Trans.  (2003) 4754–4761; doi:10.1039/b307192h

data_7013375
_publ_section_title
;
 Au--O Interactions and others in triphenylphosphinegold(I)
 sulfanylpropenoates with diverse structures
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4754
_journal_page_last               4761
_journal_paper_doi               10.1039/b307192h
_journal_year                    2003
_chemical_formula_sum            'C45 H42 Au2 O4 P2 S2'
_chemical_formula_weight         1166.78
_chemical_name_common
;
mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'-
bis(triphenylphosphine-1kappaP,2kappaP)-digold
;
_chemical_name_systematic
;
mu-3-(2-furyl)-2-sulfanylpropenoate-1:2kappaS:2kappaO'-
bis(triphenylphosphine-1kappaP,2kappaP)-digold
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.560(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.106(3)
_cell_length_b                   13.354(2)
_cell_length_c                   16.268(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4264.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1183
_diffrn_reflns_av_sigmaI/netI    0.4064
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21094
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    7.087
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.770330
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.2542
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                2533
_reflns_number_total             9146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307192h.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4264.4(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013375