Ring-closing metathesis and nanoparticle formation based on diallyldithiocarbamate complexes of gold(i): synthetic, structural, and computational studies.
Naeem, Saira; Serapian, Stefano A.; Toscani, Anita; White, Andrew J. P.; Hogarth, Graeme; Wilton-Ely, James D E T; Inorganic chemistry 53 (2014) 2404–2416; doi:10.1021/ic402048a

data_4337806
_publ_section_title
;
 Ring-closing metathesis and nanoparticle formation based on
 diallyldithiocarbamate complexes of gold(i): synthetic, structural, and
 computational studies.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2404
_journal_page_last               2416
_journal_paper_doi               10.1021/ic402048a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C14 H20 Au2 N2 S4'
_chemical_formula_sum            'C14 H20 Au2 N2 S4'
_chemical_formula_weight         738.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.4430(2)
_cell_length_b                   18.4430(2)
_cell_length_c                   22.9755(3)
_cell_measurement_reflns_used    18872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7686
_cell_measurement_theta_min      3.4236
_cell_volume                     7814.98(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43322
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    15.425
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.000120(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+14.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                5670
_reflns_number_total             6882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402048a_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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_original_cell_volume        7815.0(2)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4337806