Blue or Green Glowing Crystals of the Cation [Au{C(NHMe)2}2]+. Structural Effects of Anions, Hydrogen Bonding, and Solvate Molecules on the Luminescence of a Two-Coordinate Gold(I) Carbene Complex
Daniel Rios; David M. Pham; James C. Fettinger; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 47 (2008) 3442–3451; doi:10.1021/ic702481v

data_4304874
_publ_section_title
;
Blue or Green Glowing Crystals of the Cation [Au{C(NHMe)2}2]+. Structural
Effects of Anions, Hydrogen Bonding, and Solvate Molecules on the
Luminescence of a Two-Coordinate Gold(I) Carbene Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3442
_journal_page_last               3451
_journal_paper_doi               10.1021/ic702481v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H16 Au N4, (As F6), 0.5(C3 H6 O)'
_chemical_formula_sum            'C7.5 H19 As Au F6 N4 O0.5'
_chemical_formula_weight         559.16
_chemical_name_common            '[Au(C(NHCH3)2)2](AsF6).0.5CO(CH3)2'
_chemical_name_systematic        ?
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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                   15.6093(8)
_cell_length_b                   15.6093(8)
_cell_length_c                   6.4275(5)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.61
_cell_volume                     1566.06(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_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 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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18143
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    11.550
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.459
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+1.3644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                981
_reflns_number_total             1113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic702481v-file003.cif
_cod_data_source_block           dp74
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C7.5 H19 A2 As F6 N4 O0.5' to 'C7.5 H19 As Au F6 N4 O0.5'.

 Antanas Vaitkus,
 2017-01-09
;
_cod_original_formula_sum        'C7.5 H19 As A2 F6 N4 O0.5'
_cod_database_code               4304874