Influence of the Electronic Characteristics of N-Donor Ligands in the Excited State of Heteronuclear Gold(I)-Copper(I) Systems
José M. López-de-Luzuriaga; Miguel Monge; M. Elena Olmos; David Pascual; María Rodríguez-Castillo; Inorganic Chemistry 50 (2011) 6910–6921; doi:10.1021/ic102550z

data_4325728
_publ_section_title
;
 Influence of the Electronic Characteristics of N-Donor Ligands in the
 Excited State of Heteronuclear Gold(I)-Copper(I) Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6910
_journal_page_last               6921
_journal_paper_doi               10.1021/ic102550z
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H11 Au1 Cu1 F10 N3'
_chemical_formula_sum            'C25 H11 Au Cu F10 N3'
_chemical_formula_weight         803.87
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2007-06-22T17:01:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.6400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0747(3)
_cell_length_b                   23.8833(6)
_cell_length_c                   11.3984(4)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.82
_cell_measurement_wavelength     0.71073
_cell_volume                     2451.49(13)
_computing_cell_refinement
'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD'
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius 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      -0.978077E-1
_diffrn_orient_matrix_UB_12      -0.194179E-1
_diffrn_orient_matrix_UB_13      -0.367905E-1
_diffrn_orient_matrix_UB_21      0.131681E-1
_diffrn_orient_matrix_UB_22      -0.108049E-1
_diffrn_orient_matrix_UB_23      -0.794679E-1
_diffrn_orient_matrix_UB_31      0.495096E-1
_diffrn_orient_matrix_UB_32      -0.354869E-1
_diffrn_orient_matrix_UB_33      0.443273E-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  0.0811
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40990
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         0.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.942
_exptl_absorpt_correction_T_max  0.5739
_exptl_absorpt_correction_T_min  0.4155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_description       'cubic prism'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0219P)^2^+9.1286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                4531
_reflns_number_total             5602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102550z_si_001_1.cif
_cod_data_source_block           ait11
_cod_database_code               4325728