Unsupported Au(i)⋯Cu(i) interactions: influence of nitrile ligands and aurophilicity on the structure and luminescence
Fernández, Eduardo J.; Laguna, Antonio; López-de-Luzuriaga, José M.; Monge, Miguel; Montiel, Manuel; Olmos, M. Elena; Rodríguez-Castillo, María; Dalton Transactions  (2009) 7509–7518; doi:10.1039/b900768g

data_7002166
_publ_section_title
;
 Unsupported Au(i)&#x22EF;Cu(i) interactions: influence of nitrile
 ligands and aurophilicity on the structure and luminescence
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7509
_journal_page_last               7518
_journal_paper_doi               10.1039/b900768g
_journal_year                    2009
_chemical_formula_moiety         'C52 H20 Au2 Cu2 F20 N4'
_chemical_formula_sum            'C52 H20 Au2 Cu2 F20 N4'
_chemical_formula_weight         1601.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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             2008-10-24T09:58:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.795(6)
_cell_angle_beta                 98.641(7)
_cell_angle_gamma                119.560(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4230(10)
_cell_length_b                   13.4590(10)
_cell_length_c                   16.492(2)
_cell_measurement_reflns_used    10763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      5.1
_cell_volume                     2424.1(5)
_computing_cell_refinement
'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEP III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39910
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.4863
_exptl_absorpt_correction_T_min  0.3647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.312
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0253P)^2^+54.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                8815
_reflns_number_total             10180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900768g.txt
_cod_data_source_block           mm77
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2424.13(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002166