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_4309210
_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            'C21 H42 Au3 N3 O3'
_chemical_formula_weight         975.48
_chemical_name_common            Au3[CH3(CH2)4N=COCH3]3
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   23.066(12)
_cell_length_b                   24.294(13)
_cell_length_c                   9.663(5)
_cell_measurement_reflns_used    829
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.4
_cell_volume                     5415(5)
_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      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.152
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40813
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    16.241
_exptl_absorpt_correction_T_max  0.6415
_exptl_absorpt_correction_T_min  0.0924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         7.003
_refine_diff_density_min         -5.227
_refine_diff_density_rms         0.792
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+1228.8584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2777
_reflns_number_gt                2897
_reflns_number_total             3893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050381nsi20050314_051935_3.cif
_cod_data_source_block           rw46a
_cod_database_code               4309210