A square-planar hydrated cationic tetrakis(methimazole)gold(III) complex
Lynch, Will E.; Padgett, Clifford W.; Quillian, Brandon; Haddock, John; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961500474X

data_2019901
_publ_section_title
;
 A square-planar hydrated cationic tetrakis(methimazole)gold(III) complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500474X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au (C4 H6 N2 S1)4] Cl3, 1.5H2 O'
_chemical_formula_moiety         'C16 H24 Au N8 S4 3+, 3(Cl -) 1.5(H2 O)'
_chemical_formula_sum            'C16 H27 Au Cl3 N8 O1.5 S4'
_chemical_formula_weight         787.05
_chemical_name_systematic
;
Tetrakis(1-methyl-2,3-dihydro-1<i>H</i>-imidazole-2-thione-\k<i>S</i>)gold(III)
trichloride sesquihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.179(12)
_cell_angle_beta                 96.892(14)
_cell_angle_gamma                109.15(2)
_cell_formula_units_Z            1
_cell_length_a                   8.153(11)
_cell_length_b                   9.866(12)
_cell_length_c                   9.969(12)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     751.3(16)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010) and <i>Marvinsketch</i> (ChemAxon,
2010)
;
_computing_publication_material
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CrystalStructure (Rigaku, 2010)
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_computing_structure_refinement
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SHELXL97 (Sheldrick, 2008)
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_computing_structure_solution
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SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7972
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.490
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         1.490
_refine_diff_density_min         -1.740
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.9654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
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_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ly3007sup1.cf
_cod_data_source_block           I
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_cod_database_code               2019901
_cod_database_fobs_code          2019901