Luminescence, structural, and bonding trends upon varying the halogen in isostructural aurophilic dimers
Elbjeirami, Oussama; Gonser, M. W. Alexander; Stewart, Barbara N.; Bruce, Alice E.; Bruce, Mitchell R. M.; Cundari, Thomas R.; Omary, Mohammad A.; Dalton Transactions  (2009) 1522–1533; doi:10.1039/b813875c

data_7000588
_publ_section_title
;
 Luminescence, structural, and bonding trends upon varying the halogen
 in isostructural aurophilic dimers
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1522
_journal_page_last               1533
_journal_paper_doi               10.1039/b813875c
_journal_year                    2009
_chemical_formula_moiety         'C9 H9 Au Br N O2 S'
_chemical_formula_sum            'C9 H9 Au Br N O2 S'
_chemical_formula_weight         472.11
_chemical_name_common
;
[(p-tosyl)methyNC]gold bromide
;
_chemical_name_systematic
;
bromo[(p-tosyl)methylisonitrile]gold
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.554(4)
_cell_length_b                   5.2623(6)
_cell_length_c                   21.234(3)
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.48
_cell_volume                     2468.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8653
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    15.305
_exptl_absorpt_correction_T_max  0.6567
_exptl_absorpt_correction_T_min  0.0638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00044(5)
_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   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1920
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813875c.txt
_cod_data_source_block           omary4s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2468.4(5)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7000588