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_4309211
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_gamma                104.539(5)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.3
_cell_volume                     5333.8(8)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    16.487
_exptl_absorpt_correction_T_max  0.3849
_exptl_absorpt_correction_T_min  0.02400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.07
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         30404
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
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_reflns_number_gt                23007
_reflns_number_total             30404
_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        5333.8(7)
_cod_database_code               4309211