Au2trien: a dinuclear gold(iii) complex with unprecedented structural features
Messori, Luigi; Abbate, Francesco; Orioli, Pierluigi; Tempi, Caterina; Marcon, Giordana; Chemical Communications  (2002) 612–; doi:10.1039/b111395j

data_7114326
_publ_section_title
;
 Au2trien: a dinuclear gold(iii) complex with unprecedented structural
 features
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              612
_journal_paper_doi               10.1039/b111395j
_journal_year                    2002
_chemical_formula_sum            'C6 H17 Au2 Cl5 N4 O2'
_chemical_formula_weight         748.42
_chemical_name_common            AuTrien
_chemical_name_systematic        ?
_space_group_IT_number           14
_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                90.0(5)
_cell_angle_beta                 100.2(5)
_cell_angle_gamma                90.0(5)
_cell_formula_units_Z            4
_cell_length_a                   11.504(5)
_cell_length_b                   11.909(5)
_cell_length_c                   13.031(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.21
_cell_volume                     1757(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'P4 Siemens'
_diffrn_measurement_method       Theta2Theta
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3628
_diffrn_reflns_theta_full        64.22
_diffrn_reflns_theta_max         64.22
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    37.982
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'the absorption correction were performed with  the Xprep program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          1
_exptl_crystal_size_min          0.8
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.893
_refine_ls_shift/su_mean         0.148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+19.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2537
_reflns_number_total             2806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111395j.txt
_cod_data_source_block           autr_cor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI-scan' changed to
'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1757.2(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7114326