Photophysics and Bonding in Neutral Gold(I) Organometallic Complexes with an Extended Aurophilic Supramolecular Structure
Elbjeirami, Oussama; Yockel, Scott; Campana, Charles F.; Wilson, Angela K.; Omary, Mohammad A.; Organometallics 26 (2007) 2550–; doi:10.1021/om060524t

data_4072464
_publ_section_title
;
 Photophysics and Bonding in Neutral Gold(I) Organometallic Complexes with
 an Extended Aurophilic Supramolecular Structure
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2550
_journal_paper_doi               10.1021/om060524t
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C9 H17 Au Cl N'
_chemical_formula_weight         371.65
_chemical_name_systematic
; 
 ? 
;
_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                 98.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9362(9)
_cell_length_b                   8.0691(4)
_cell_length_c                   14.8652(7)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.65
_cell_volume                     2366.50(19)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II 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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20025
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    12.613
_exptl_absorpt_correction_T_max  0.3652
_exptl_absorpt_correction_T_min  0.0721
_exptl_absorpt_correction_type   'empirical multi-scan'
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00002(2)
_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   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+2.5202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                3177
_reflns_number_total             3620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060524tsi20060615_031148.cif
_cod_data_source_block           unt21
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072464