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_4313612
_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            'C8 H11 Au N2'
_chemical_formula_weight         332.15
_chemical_name_common            'cyclohexyl isocyanide gold cyanide'
_chemical_name_systematic
;

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;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.169(7)
_cell_length_b                   6.681(7)
_cell_length_c                   22.27(2)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     916.0(16)
_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      200(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    16.000
_exptl_absorpt_correction_T_max  0.5018
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.697
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0480P)^2^+52.5999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                2381
_reflns_number_total             2941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0206948_1.cif
_cod_data_source_block           rw50t
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4313612