Synthetic, structural and spectroscopic studies of (pseudo)halo(1,3-di-tert-butylimidazol-2-ylidine)gold complexes.
Baker, Murray V.; Barnard, Peter J.; Brayshaw, Simon K.; Hickey, James L.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2005) 37–43; doi:10.1039/b412540a

data_7000059
_publ_section_title
;
 Synthetic, structural and spectroscopic studies of
 (pseudo)halo(1,3-di-tert-butylimidazol-2-ylidine)gold complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              37
_journal_page_last               43
_journal_paper_doi               10.1039/b412540a
_journal_year                    2005
_chemical_formula_moiety         'C11 H20 Au1 N3 O3'
_chemical_formula_sum            'C11 H20 Au N3 O3'
_chemical_formula_weight         439.31
_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'
_audit_creation_date             04-01-09
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.402(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.9558(10)
_cell_length_b                   14.226(2)
_cell_length_c                   14.223(2)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.43
_cell_measurement_theta_min      2.88
_cell_volume                     1395.7(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27135
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.545
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.791
_refine_diff_density_min         -2.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .051
_refine_ls_wR_factor_ref         .047
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         9.996
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                5739
_reflns_number_total             7075
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b412540a.txt
_cod_data_source_block           sb6016
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C11 H20 Au1 N3 O3'
_cod_database_code               7000059