New Structural Motifs in the Aggregation of Neutral Gold(I) Complexes: Structures and Luminescence from (Alkyl isocyanide)AuCN
Rochelle L. White-Morris; Matthias Stender; Dino S. Tinti; Alan L. Balch; Daniel Rios; Saeed Attar; Inorganic Chemistry 42 (2003) 3237–3244; doi:10.1021/ic0206948

data_4313613
_publ_section_title
;
 New Structural Motifs in the Aggregation of Neutral Gold(I) Complexes:
 Structures and Luminescence from (Alkyl isocyanide)AuCN
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3237
_journal_page_last               3244
_journal_paper_doi               10.1021/ic0206948
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C6 H9 Au N2'
_chemical_formula_weight         306.12
_chemical_name_common            '[n-BuNCAuCN]n'
_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_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                 103.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.828(2)
_cell_length_b                   10.9685(9)
_cell_length_c                   6.7094(5)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      3.84
_cell_volume                     1558.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10146
_diffrn_reflns_theta_full        31.46
_diffrn_reflns_theta_max         31.46
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    18.790
_exptl_absorpt_correction_T_max  0.5203
_exptl_absorpt_correction_T_min  0.1170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS: an empirical absorption program by G. M. Sheldrick

using the method described by Blessing, R. H.; Acta Cryst.

A51, 1995, 33.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+5.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                2106
_reflns_number_total             2424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0206948_2.cif
_cod_data_source_block           mas105m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C6 H9 Au1 N2'
_cod_database_code               4313613