Synthesis and Structural Characterization of Luminescent Trinuclear Gold(I) Complexes with Dithiocarbamates
Manuel Bardají; Antonio Laguna; Peter G. Jones; Axel K. Fischer; Inorganic Chemistry 39 (2000) 3560–3566; doi:10.1021/ic9914342

data_4321250
_publ_section_title
;
 Synthesis and Structural Characterization of Luminescent Trinuclear
 Gold(I) Complexes with Dithiocarbamates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3560
_journal_page_last               3566
_journal_paper_doi               10.1021/ic9914342
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H29 Au3 Cl3 P3'
_chemical_formula_weight         1203.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 106.672(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2032(10)
_cell_length_b                   20.7396(10)
_cell_length_c                   11.6983(10)
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.5
_cell_volume                     1674.2(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \w-scans
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11050
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    13.517
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3322
_reflns_number_total             4212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9914342.cif
_cod_data_source_block           tripas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4321250