Different solvates of the dinuclear cyclometallated gold(I) complex [Au2(μ-2-C6H4AsMe2)2]: a computational study insight into solvent-effected optical properties.
Mirzadeh, Nedaossadat; Drumm, Daniel W.; Wagler, Jörg; Russo, Salvy P.; Bhargava, Suresh; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12883–12890; doi:10.1039/c3dt50219h

data_7030061
_publ_section_title
;
 Different solvates of the dinuclear cyclometallated gold(I) complex
 [Au2(\m-2-C6H4AsMe2)2]: a computational study insight into
 solvent-effected optical properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12883
_journal_page_last               12890
_journal_paper_doi               10.1039/c3dt50219h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H20 As2 Au2, C H2 Cl2'
_chemical_formula_sum            'C17 H22 As2 Au2 Cl2'
_chemical_formula_weight         841.02
_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                87.536(3)
_cell_angle_beta                 67.466(3)
_cell_angle_gamma                68.565(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3156(3)
_cell_length_b                   11.3309(4)
_cell_length_c                   11.4462(4)
_cell_measurement_reflns_used    26808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      1.94
_cell_volume                     1032.12(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36882
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    17.635
_exptl_absorpt_correction_T_max  0.5352
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.899
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.0054(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   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+5.9046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                6506
_reflns_number_total             7169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50219h.cif
_cod_data_source_block           neda_fg_01202
_cod_original_cell_volume        1032.12(6)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030061