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_4309209
_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            'C9 H18 Au3 N3 O3'
_chemical_formula_weight         807.16
_chemical_name_common            Au3(MeN=COMe)3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.832(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            36
_cell_length_a                   33.573(11)
_cell_length_b                   19.384(8)
_cell_length_c                   21.631(8)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.2
_cell_volume                     13067(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.122
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73389
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    30.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         18.854
_refine_diff_density_min         -10.751
_refine_diff_density_rms         1.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.142
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         14980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.142
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          4.477
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3770
_refine_ls_wR_factor_ref         0.4000
_reflns_number_gt                8692
_reflns_number_total             14980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050381nsi20050314_051935_2.cif
_cod_data_source_block           mn1448
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4309209