Trinuclear Gold(I) Triazolates: A New Class of Wide-Band Phosphors and Sensors
Yang, Chi; Messerschmidt, Marc; Coppens, Philip; Omary, Mohammad A.; Inorganic Chemistry 45 (2006) 6592–6594; doi:10.1021/ic060943i

data_4332851
_publ_section_title
;
 Trinuclear Gold(I) Triazolates:&#x00A0; A New Class of Wide-Band
 Phosphors and Sensors
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6592
_journal_page_last               6594
_journal_paper_doi               10.1021/ic060943i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H42 Au3 N9'
_chemical_formula_sum            'C24 H42 Au3 N9'
_chemical_formula_weight         1047.57
_chemical_name_common            Diisopropyltriazole-gold-trimer
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.191(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.037(8)
_cell_length_b                   14.046(5)
_cell_length_c                   18.057(6)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.709
_cell_measurement_theta_min      5.258
_cell_volume                     6300(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11459
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku RU200-BEH'
_exptl_absorpt_coefficient_mu    13.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_refine_diff_density_max         3.408
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.983
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4647
_reflns_number_total             7521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060943isup1.cif
_cod_data_source_block           samelabels
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332851