Effects of anions on the solid state structures of linear gold(I) complexes of the type (o-xylyl isocyanide)gold(I) (monoanion)
Ecken, Holger; Olmstead, Marilyn M.; Noll, Bruce C.; Attar, Saeed; Schlyer, Bruce; Balch, Alan L.; Journal of the Chemical Society, Dalton Transactions  (1998) 3715–; doi:10.1039/a805086d

data_7026993
_publ_section_title
;
 Effects of anions on the solid state structures of linear gold(I)
 complexes of the type (o-xylyl isocyanide)gold(I) (monoanion)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3715
_journal_paper_doi               10.1039/a805086d
_journal_year                    1998
_chemical_formula_sum            'C10 H9 Au N2'
_chemical_formula_weight         354.16
_chemical_name_common            (o-xylylNC)AuCN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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            20
_cell_length_a                   13.9609(2)
_cell_length_b                   26.62590(10)
_cell_length_c                   13.63710(10)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.11
_cell_volume                     5069.20(8)
_computing_cell_refinement       'Saint 4.05 (Siemens, 1995)'
_computing_data_collection       'SMART 4.05 (Siemens, 1995)'
_computing_data_reduction        'Saint 4.05 (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97, CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      156(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22409
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    14.464
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.692
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(17)
_refine_ls_extinction_coef       0.000208(17)
_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   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0592P)^2^+10.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                5837
_reflns_number_total             7612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805086Dsup1.cif
_cod_data_source_block           bc202
_cod_database_code               7026993