Reactions of dichloro[2-(dimethylaminomethyl)phenyl-C1,N ]gold(III), [Au(damp-C1,N )Cl2], with heterocyclic thiols. Evidence for Au‒N bond cleavage and protonation of the dimethylamino group
Abram, Ulrich; Mack, Jürgen; Ortner, Kirstin; Müller, Martin; Journal of the Chemical Society, Dalton Transactions  (1998) 1011–; doi:10.1039/a708618k

data_7702301
_publ_section_title
;
 Reactions of
 dichloro[2-(dimethylaminomethyl)phenyl-C1,N&#x200A;]gold(III),
 [Au(damp-C1,N&#x200A;)Cl2], with heterocyclic thiols. Evidence for Au--N
 bond cleavage and protonation of the dimethylamino group
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1011
_journal_paper_doi               10.1039/a708618k
_journal_year                    1998
_chemical_formula_moiety         (NEt4)[Au(Smetetraz)4]
_chemical_formula_sum            'C16 H32 Au N17 S4'
_chemical_formula_weight         787.79
_chemical_name_systematic
; 
tetraethylammonium tetrakis(2-methylmercaptotetrazolato)aurate(III)
;
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2180(10)
_cell_length_b                   15.2180(10)
_cell_length_c                   6.5110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      16.64
_cell_volume                     1507.9(3)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        'PLATON,HELENA (Spek, 1995)'
_computing_molecular_graphics
'SCHAKAL (Keller,1995), ZORTEP (Zsolnai,1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1454
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         5.82
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       cube
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.180
_refine_diff_density_rms         .132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.194
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_obs          0.0614
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0963P)^2^+6.6817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1789
_refine_ls_wR_factor_obs         0.1738
_reflns_number_observed          1002
_reflns_number_total             1058
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k708618.txt
_cod_data_source_block           tet
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0963P)^2^+6.6817P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0963P)^2^+6.6817P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7702301