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_7030062
_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
'2(C16 H20 As2 Au2), 0.5(C H2 Cl2), 1.5(C H4 O)'
_chemical_formula_sum            'C34 H47 As4 Au4 Cl O1.5'
_chemical_formula_weight         1602.71
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.413(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4432(7)
_cell_length_b                   10.8953(5)
_cell_length_c                   36.3500(12)
_cell_measurement_reflns_used    24315
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.46
_cell_volume                     8028.7(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38643
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    17.938
_exptl_absorpt_correction_T_max  0.2357
_exptl_absorpt_correction_T_min  0.1480
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                6113
_reflns_number_total             8742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50219h.cif
_cod_data_source_block           neda_fg_01201
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C34 H47 As4 Au4 Cl O1.50'
_cod_database_code               7030062