Toward Rational Construction of Gold, Gold−Silver, and Gold−Mercury String Complexes: Syntheses, Structures, and Properties of [Au(Tab)2]2L2(L = I and PF6), {[(Tab)2M][Au(CN)2]}2(M = Au and Ag), and {[Hg(Tab)2][Au(CN)2]2} [Tab = 4-(Trimethylammonio)benzenethiolate]
Chen, Jin-Xiang; Zhang, Wen-Hua; Tang, Xiao-Yan; Ren, Zhi-Gang; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping; Inorganic Chemistry 45 (2006) 7671–7680; doi:10.1021/ic060655m

data_4332668
_publ_section_title
;
 Toward Rational Construction of Gold, Gold&#x2212;Silver, and
 Gold&#x2212;Mercury String Complexes:&#x00A0; Syntheses, Structures, and
 Properties of [Au(Tab)2]2L2(L = I and PF6), {[(Tab)2M][Au(CN)2]}2(M = Au
 and Ag), and {[Hg(Tab)2][Au(CN)2]2} [Tab =
 4-(Trimethylammonio)benzenethiolate]
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7671
_journal_page_last               7680
_journal_paper_doi               10.1021/ic060655m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H26 Au N2 S2, F6 P'
_chemical_formula_sum            'C36 H52 Au2 F12 N4 P2 S4'
_chemical_formula_weight         1352.93
_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                 121.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.225(3)
_cell_length_b                   8.5291(7)
_cell_length_c                   20.0928(19)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4406.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23586
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.998
_exptl_absorpt_correction_T_max  0.1811
_exptl_absorpt_correction_T_min  0.1508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0324P)^2^+5.9696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4745
_reflns_number_total             5020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060655msup2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4406.3(7)
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               4332668