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_7000054
_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         'C12 H20 Au1 N3 S1'
_chemical_formula_sum            'C12 H20 Au N3 S'
_chemical_formula_weight         435.38
_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             03-12-22
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.803(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.7689(6)
_cell_length_b                   15.0730(10)
_cell_length_c                   14.4970(10)
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.72
_cell_volume                     1478.95(19)
_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  .056
_diffrn_reflns_av_sigmaI/netI    .075
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29467
_diffrn_reflns_theta_full        37.6
_diffrn_reflns_theta_max         37.6
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.072
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .1
_refine_diff_density_max         3.208
_refine_diff_density_min         -3.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.09
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_ref         .045
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         10.426
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                5820
_reflns_number_total             7777
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b412540a.txt
_cod_data_source_block           sb6004
_cod_original_cell_volume        1478.9(2)
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C12 H20 Au1 N3 S1'
_cod_database_code               7000054