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_4313614
_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            'C5.5 H8 Au Cl N2'
_chemical_formula_weight         334.55
_chemical_name_common            (i-PrNC)AuCN*0.5CH2CL2
_chemical_name_systematic
;

?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 95.4050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.9649(6)
_cell_length_b                   12.3442(7)
_cell_length_c                   16.9844(10)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.358
_cell_measurement_theta_min      2.48
_cell_volume                     2288.7(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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29753
_diffrn_reflns_theta_full        31.45
_diffrn_reflns_theta_max         31.45
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    19.310
_exptl_absorpt_correction_T_max  0.1598
_exptl_absorpt_correction_T_min  0.0903
_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    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.547
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00017(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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+13.9825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5910
_reflns_number_total             7124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0206948_3.cif
_cod_data_source_block           mas107m
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C5.5 H8 Au Cl1 N2'
_cod_database_code               4313614