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_7002167
_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         'C33.50 H18 Au Cu F10 N2'
_chemical_formula_sum            'C33.5 H18 Au Cu F10 N2'
_chemical_formula_weight         899.01
_chemical_name_common            'MM78 (incoloro) en P-1'
_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_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             2008-10-30T16:06:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                62.1080(10)
_cell_angle_beta                 78.5870(10)
_cell_angle_gamma                77.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.15190(10)
_cell_length_b                   14.5421(2)
_cell_length_c                   14.9953(2)
_cell_measurement_reflns_used    11722
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      5.121
_cell_volume                     1523.65(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scan'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0207121
_diffrn_orient_matrix_UB_12      0.0748594
_diffrn_orient_matrix_UB_13      -0.0376913
_diffrn_orient_matrix_UB_21      -0.0477013
_diffrn_orient_matrix_UB_22      0.0075438
_diffrn_orient_matrix_UB_23      -0.0599932
_diffrn_orient_matrix_UB_31      -0.1153082
_diffrn_orient_matrix_UB_32      0.0228839
_diffrn_orient_matrix_UB_33      0.0272774
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39049
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    5.596
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                6881
_reflns_number_total             7817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900768g.txt
_cod_data_source_block           ele77
_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        1523.65(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33.50 H18 Au Cu F10 N2'
_cod_database_code               7002167