Formation and structure of two luminescent salts of [Au(SCSN3)2](-) obtained through the [2 + 3] cyclization of carbon disulfide and azide ion.
Lim, Sang Ho; Schmitt, Jennifer C.; Shearer, Jason; England, Kellie R.; Olmstead, Marilyn M.; Balch, Alan L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13756–13763; doi:10.1039/c4dt01902d

data_7032362
_publ_section_title
;
 Formation and structure of two luminescent salts of [Au(SCSN3)2](-)
 obtained through the [2 + 3] cyclization of carbon disulfide and azide
 ion.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13756
_journal_page_last               13763
_journal_paper_doi               10.1039/c4dt01902d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C2 H6 Au N6 Na O3 S4'
_chemical_formula_sum            'C2 H6 Au N6 Na O3 S4'
_chemical_formula_weight         510.32
_chemical_name_common            '[Au(CS2N3)2]Na(H2O)3'
_chemical_name_systematic
; 
 ? 
;
_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                101.514(2)
_cell_angle_beta                 93.480(2)
_cell_angle_gamma                98.455(2)
_cell_formula_units_Z            2
_cell_length_a                   3.7080(2)
_cell_length_b                   12.4015(8)
_cell_length_c                   14.0245(9)
_cell_measurement_reflns_used    3460
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.98
_cell_volume                     622.36(7)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5966
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    12.528
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                3283
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031811
_cod_data_source_file            c4dt01902d1.cif
_cod_data_source_block           sh87
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7032362