Intermolecular Interactions in Polymorphs of Trinuclear Gold(I) Complexes: Insight into the Solvoluminescence of AuI3(MeNCOMe)3
Rochelle L. White-Morris; Marilyn M. Olmstead; Saeed Attar; Alan L. Balch; Inorganic Chemistry 44 (2005) 5021–5029; doi:10.1021/ic050381n

data_4309212
_publ_section_title
;
Intermolecular Interactions in Polymorphs of Trinuclear Gold(I)
Complexes: Insight into the Solvoluminescence of AuI3(MeNCOMe)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5021
_journal_page_last               5029
_journal_paper_doi               10.1021/ic050381n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H30 Au3 N3 O3'
_chemical_formula_weight         891.32
_chemical_name_common            Au3[(CH3)2CH2N=COCH3]3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   13.0563(7)
_cell_length_b                   13.9550(7)
_cell_length_c                   11.5493(6)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.8
_cell_volume                     2104.29(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP(Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6646
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    20.881
_exptl_absorpt_correction_T_max  0.1346
_exptl_absorpt_correction_T_min  0.0519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+4.9913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                5953
_reflns_number_total             6149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050381nsi20050314_051935_5.cif
_cod_data_source_block           rw30
_cod_database_code               4309212