Molecular and electronic structure of cyclic trinuclear gold(i) carbeniate complexes: insights for structure/luminescence/conductivity relationships.
McDougald, Jr, Roy N; Chilukuri, Bhaskar; Jia, Huiping; Perez, Michael R.; Rabaâ, Hassan; Wang, Xiaoping; Nesterov, Vladimir N.; Cundari, Thomas R.; Gnade, Bruce E.; Omary, Mohammad A.; Inorganic chemistry 53 (2014) 7485–7499; doi:10.1021/ic500808q

data_4340068
_publ_section_title
;
 Molecular and electronic structure of cyclic trinuclear gold(i)
 carbeniate complexes: insights for structure/luminescence/conductivity
 relationships.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7485
_journal_page_last               7499
_journal_paper_doi               10.1021/ic500808q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C27 H54 Au3 N3 O3'
_chemical_formula_sum            'C27 H54 Au3 N3 O3'
_chemical_formula_weight         1059.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.863(6)
_cell_angle_beta                 83.913(5)
_cell_angle_gamma                87.780(5)
_cell_formula_units_Z            4
_cell_length_a                   10.611(5)
_cell_length_b                   14.342(6)
_cell_length_c                   21.393(9)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.31
_cell_volume                     3227(2)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    XP
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_av_sigmaI/netI    0.1859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34539
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    13.634
_exptl_absorpt_correction_T_max  0.5667
_exptl_absorpt_correction_T_min  0.0954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         12978
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+2.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5595
_reflns_number_total             12978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500808q_si_004.cif
_cod_data_source_block           t6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340065--4340068.cif.
;
_cod_database_code               4340068