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_7702304
_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         '[Au(Hdamp-C1)(Spurine)Cl]Cl'
_chemical_formula_sum            'C14 H16 Au Cl2 N5 S'
_chemical_formula_weight         554.24
_chemical_name_systematic
; 
Chloro{2(N,N-dimethylammoniummethyl)phenyl-C1}
(6-mercaptopurinato)gold(III) chloride
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom, except of H(8) and H(29) - geom'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.599(3)
_cell_length_b                   9.762(2)
_cell_length_c                   17.452(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      8.58
_cell_volume                     1768.1(8)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        'PLATON, HELENA (Spek, 1996)'
_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      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4897
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.279
_refine_diff_density_rms         .192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    'riding model /refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0412
_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^)+( 0.0622P)^2^+1.4953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1152
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          3051
_reflns_number_total             4231
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k708618.txt
_cod_data_source_block           purin
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0622P)^2^+1.4953P] 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^)+(
0.0622P)^2^+1.4953P] 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      P2(1)/n
_cod_database_code               7702304