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_7002165
_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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H6 Au Cu F10 N2'
_chemical_formula_sum            'C16 H6 Au Cu F10 N2'
_chemical_formula_weight         676.73
_chemical_name_common            'MM-69 (tol/hexano) en P-1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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             2009-05-26T10:19:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.411(2)
_cell_angle_beta                 88.645(2)
_cell_angle_gamma                79.2180(10)
_cell_formula_units_Z            1
_cell_length_a                   6.69030(10)
_cell_length_b                   7.6776(2)
_cell_length_c                   8.7851(2)
_cell_measurement_reflns_used    7308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.64
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     441.170(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_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      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.008574
_diffrn_orient_matrix_UB_12      -0.1244763
_diffrn_orient_matrix_UB_13      0.0412498
_diffrn_orient_matrix_UB_21      -0.1189038
_diffrn_orient_matrix_UB_22      0.0030269
_diffrn_orient_matrix_UB_23      -0.0677133
_diffrn_orient_matrix_UB_31      0.0945544
_diffrn_orient_matrix_UB_32      -0.0472807
_diffrn_orient_matrix_UB_33      -0.0824313
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10897
_diffrn_reflns_theta_full        35.64
_diffrn_reflns_theta_max         35.64
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    9.616
_exptl_absorpt_correction_T_max  0.1939
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.252
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0436P)^2^+0.4290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                4057
_reflns_number_total             4070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900768g.txt
_cod_data_source_block           ele71
_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_sg_symbol_H-M      P1
_cod_database_code               7002165