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_1512619
_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)2'
_chemical_formula_sum            'C40 H34 Au2 Cl4 N2 O4 P2 S2'
_chemical_formula_weight         1268.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3627(10)
_cell_length_b                   14.1750(8)
_cell_length_c                   16.5005(9)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.36
_cell_volume                     4193.0(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17502
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    7.464
_exptl_absorpt_correction_T_max  0.5866
_exptl_absorpt_correction_T_min  0.4006
_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    2.009
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0346P)^2^+5.8418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                4146
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-300-310-1.cif
_cod_data_source_block           (1)_cis_(AupNBT)2dppee
_cod_database_code               1512619