Luminescent gold-silver complexes derived from neutral bis(perfluoroaryl)diphosphine gold(i) precursors.
Bojan, R. Vilma; Czerwieniec, Rafal; Laguna, Antonio; Lasanta, Tania; López-de-Luzuriaga, José M; Monge, Miguel; Olmos, M. Elena; Yersin, Harmut; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4267–4277; doi:10.1039/c2dt32973e

data_7021033
_publ_section_title
;
 Luminescent gold-silver complexes derived from neutral
 bis(perfluoroaryl)diphosphine gold(i) precursors.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4267
_journal_page_last               4277
_journal_paper_doi               10.1039/c2dt32973e
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H24 Au2 Br2 F16 P2'
_chemical_formula_sum            'C54 H24 Au2 Br2 F16 P2'
_chemical_formula_weight         1592.43
_chemical_name_common            'TLC245 (CH2Cl2/hexane)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_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             2011-04-11T12:05:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.9010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3232(3)
_cell_length_b                   17.5150(5)
_cell_length_c                   37.5226(9)
_cell_measurement_reflns_used    22331
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.1
_cell_measurement_wavelength     0.71073
_cell_volume                     9920.5(4)
_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 1'
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_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      0.372801E-1
_diffrn_orient_matrix_UB_12      -0.139088E-1
_diffrn_orient_matrix_UB_13      -0.184341E-1
_diffrn_orient_matrix_UB_21      0.511734E-1
_diffrn_orient_matrix_UB_22      0.282734E-1
_diffrn_orient_matrix_UB_23      0.14189E-1
_diffrn_orient_matrix_UB_31      0.194978E-1
_diffrn_orient_matrix_UB_32      -0.476117E-1
_diffrn_orient_matrix_UB_33      0.138111E-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  0.0701
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            124465
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         5.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.683
_exptl_absorpt_correction_T_max  0.1832
_exptl_absorpt_correction_T_min  0.0603
_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    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.599
_refine_diff_density_min         -2.779
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         23182
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0000P)^2^+203.8030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                17669
_reflns_number_total             23182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32973e.txt
_cod_data_source_block           tlc245
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7021033