Crystal structure of tetramethylammonium bis(1,3-dithiole-2-thione- 4,5-dithiolato-S,S')aurate(III), [N(CH~3~)~4~][Au(C~3~S~5~)~2~]
Li, T.-B.; Yu, W.-T.; Xu, D.; Quan, R.; Zhang, G.-H.; Wang, X.-Q.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 625–626; doi:

data_8101889
_publ_section_title
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Crystal structure of tetramethylammonium bis(1,3-dithiole-2-thione-
4,5-dithiolato-S,S')aurate(III), [N(CH~3~)~4~][Au(C~3~S~5~)~2~]
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              625
_journal_page_last               626
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C6 Au S10, C4 H12 N'
_chemical_formula_sum            'C10 H12 Au N S10'
_chemical_formula_weight         663.77
_chemical_name_systematic
'tetramethylammonium bis(1,3-dithiole-2-thione-4,5-dithiolato-S,S')aurate(III)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.522(2)
_cell_angle_beta                 92.205(2)
_cell_angle_gamma                96.007(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0620(15)
_cell_length_b                   12.5851(19)
_cell_length_c                   16.476(3)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.856
_cell_measurement_theta_min      2.459
_cell_volume                     2036.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10063
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    8.242
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.289
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0520P)^2^+0.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                5961
_reflns_number_total             7006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1679.cff
_cod_data_source_block           TBLI01
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        2036.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101889