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_4325729
_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         'C23 H9 Au Cl10 Cu N3'
_chemical_formula_sum            'C23 H9 Au Cl10 Cu N3'
_chemical_formula_weight         942.34
_chemical_name_common            rpmrk337
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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             2009-06-05T16:23:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2579(8)
_cell_length_b                   10.2493(4)
_cell_length_c                   28.8366(11)
_cell_measurement_reflns_used    11300
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     5490.9(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 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      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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      0.435979E-1
_diffrn_orient_matrix_UB_12      0.250839E-1
_diffrn_orient_matrix_UB_13      -0.10613E-1
_diffrn_orient_matrix_UB_21      -0.314178E-1
_diffrn_orient_matrix_UB_22      0.42987E-1
_diffrn_orient_matrix_UB_23      -0.291764E-1
_diffrn_orient_matrix_UB_31      0.30619E-2
_diffrn_orient_matrix_UB_32      0.839188E-1
_diffrn_orient_matrix_UB_33      0.181178E-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  0.0793
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20160
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    7.108
_exptl_absorpt_correction_T_max  0.6681
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+5.2396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4223
_reflns_number_total             6193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102550z_si_001_2.cif
_cod_data_source_block           multiscan
_cod_database_code               4325729