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_4065050
_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         'C11 H5 Au Cl2 F5 N'
_chemical_formula_sum            'C11 H5 Au Cl2 F5 N'
_chemical_formula_weight         514.03
_chemical_name_common            'EM41 (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             2011-06-14T20:22:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.368(4)
_cell_angle_beta                 74.581(4)
_cell_angle_gamma                65.735(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5674(4)
_cell_length_b                   7.7055(5)
_cell_length_c                   12.9930(9)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      5.11
_cell_measurement_wavelength     0.71073
_cell_volume                     665.60(7)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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      0.126225
_diffrn_orient_matrix_UB_12      -0.00035
_diffrn_orient_matrix_UB_13      -0.497235E-1
_diffrn_orient_matrix_UB_21      0.667465E-1
_diffrn_orient_matrix_UB_22      -0.358588E-1
_diffrn_orient_matrix_UB_23      0.610159E-1
_diffrn_orient_matrix_UB_31      0.428791E-1
_diffrn_orient_matrix_UB_32      -0.137816
_diffrn_orient_matrix_UB_33      -0.13539E-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  0.0724
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         5.11
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    11.497
_exptl_absorpt_correction_T_max  0.1899
_exptl_absorpt_correction_T_min  0.1355
_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    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.101
_refine_diff_density_min         -5.424
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                2959
_reflns_number_total             3240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200537w_si_002.cif
_cod_data_source_block           em41
_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_sg_symbol_H-M      P-1
_cod_database_code               4065050