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_7026992
_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            'C9 H9 Au I N'
_chemical_formula_weight         455.04
_chemical_name_common            (o-xylylNC)AuI
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   6.8591(6)
_cell_length_b                   20.3967(17)
_cell_length_c                   15.5101(13)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.00
_cell_volume                     2169.9(3)
_computing_cell_refinement       'SAINT v4.05 (Siemens, 1995)'
_computing_data_collection       'SMART v4.05 (Siemens, 1995)'
_computing_data_reduction        'SAINT v4.05 (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELX 97-2, CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    16.354
_exptl_absorpt_correction_T_max  0.2916
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00179(8)
_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   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1285
_reflns_number_total             1663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805086Dsup1.cif
_cod_data_source_block           mn791
_cod_database_code               7026992