Photochemical reactivity of Two Gold(I) Dinuclear Complexes, Cis/Trans-(AupNBT)2dppee: Isomerization for Cis-(AupNBT)2dppee Isomer, Wavelength Dependent Radical Substitution for trans‒(AupNBT)2dppee.
Janet B. Foley; Angela Herring; Bo Li; Evgeny Dikarev; Inorganica Chimica Acta 392 (2012) 300–310; doi:10.1016/j.ica.2012.03.030

data_1512620
_publ_section_title
;
 Photochemical reactivity of Two Gold(I) Dinuclear Complexes,
 Cis/Trans-(AupNBT)2dppee: Isomerization for Cis-(AupNBT)2dppee Isomer,
 Wavelength Dependent Radical Substitution for trans--(AupNBT)2dppee.
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              300
_journal_page_last               310
_journal_paper_doi               10.1016/j.ica.2012.03.030
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         '(C38H30Au2N2O4P2S2) (CH2Cl2)'
_chemical_formula_sum            'C39 H32 Au2 Cl2 N2 O4 P2 S2'
_chemical_formula_weight         1183.56
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.7240(10)
_cell_angle_beta                 68.7770(10)
_cell_angle_gamma                80.1530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3682(10)
_cell_length_b                   13.1123(10)
_cell_length_c                   14.6372(12)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.49
_cell_volume                     2031.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '0.3 degree \w 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17175
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    7.568
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.314
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+6.7109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                7126
_reflns_number_total             8674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-300-310-2.cif
_cod_data_source_block           (2)_trans_(AupNBT)2dppee
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512620