Metal-Induced Phosphorescence in (Pentafluorophenyl)gold(III) Complexes
Bojan, Vilma R.; López-de-Luzuriaga, José M.; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Organometallics 30 (2011) 4486–; doi:10.1021/om200537w

data_4065049
_publ_section_title
;
 Metal-Induced Phosphorescence in (Pentafluorophenyl)gold(III) Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4486
_journal_paper_doi               10.1021/om200537w
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H4 Au Cl2 F5 N2'
_chemical_formula_sum            'C12 H4 Au Cl2 F5 N2'
_chemical_formula_weight         539.04
_chemical_name_common            'EM31 (CH2Cl2/hexn)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-06-14T19:33:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.569(2)
_cell_angle_beta                 96.736(2)
_cell_angle_gamma                94.965(3)
_cell_formula_units_Z            4
_cell_length_a                   7.5340(2)
_cell_length_b                   13.8179(6)
_cell_length_c                   14.4335(6)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      5.1
_cell_measurement_wavelength     0.71073
_cell_volume                     1418.84(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.115312
_diffrn_orient_matrix_UB_12      0.255122E-1
_diffrn_orient_matrix_UB_13      0.179678E-1
_diffrn_orient_matrix_UB_21      0.661464E-1
_diffrn_orient_matrix_UB_22      0.696573E-1
_diffrn_orient_matrix_UB_23      0.326367E-1
_diffrn_orient_matrix_UB_31      -0.219013E-1
_diffrn_orient_matrix_UB_32      0.170311E-1
_diffrn_orient_matrix_UB_33      -0.628904E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21681
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         5.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.796
_exptl_absorpt_correction_T_max  0.1837
_exptl_absorpt_correction_T_min  0.0417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.242
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                5274
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200537w_si_002.cif
_cod_data_source_block           em31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1418.84(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065049