Mixed Gold(I)−Gold(III) Complexes with Bridging Selenido Ligands. Theoretical Studies of the Gold(I)−Gold(III) Interactions
Canales, Silvia; Crespo, Olga; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Mendizabal, Fernando; Organometallics 20 (2001) 4812–; doi:10.1021/om010474m

data_4077385
_publ_section_title
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 Mixed Gold(I)&#x2212;Gold(III) Complexes with Bridging Selenido Ligands.
 Theoretical Studies of the Gold(I)&#x2212;Gold(III) Interactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4812
_journal_paper_doi               10.1021/om010474m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C60 H48 Au3 Cl2 F15 Fe O P2 Se'
_chemical_formula_weight         1928.53
_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-97
_cell_angle_alpha                97.780(10)
_cell_angle_beta                 108.150(10)
_cell_angle_gamma                109.650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.344(2)
_cell_length_b                   17.362(2)
_cell_length_c                   17.889(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     3305.2(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Siemens-P4
_diffrn_measurement_method       theta-2theta
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.612
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_correction_T_min  0.0758
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     698
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.361
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+17.3484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                8170
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010474m.cif
_cod_data_source_block           concha31_(complex_3_in_the_MS)
_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 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3305.2(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077385