Very Short Metallophilic Interactions Induced by Three-Center‒Two-Electron Perhalophenyl Ligands in Phosphorescent Au‒Cu Complexes
López-de-Luzuriaga, José M.; Monge, Miguel; Olmos, M. Elena; Pascual, David; Rodr\?íguez-Castillo, Mar\?ía; Organometallics 31 (2012) 3720–; doi:10.1021/om300204x

data_4078283
_publ_section_title
;
 Very Short Metallophilic Interactions Induced by
 Three-Center--Two-Electron Perhalophenyl Ligands in Phosphorescent Au--Cu
 Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3720
_journal_paper_doi               10.1021/om300204x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C54.50 H25 Au3 Cu F20 N3'
_chemical_formula_sum            'C54.5 H25 Au3 Cu F20 N3'
_chemical_formula_weight         1756.21
_chemical_name_common            'MM78 (naranja) en C2/c (tol/hex)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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      2.4
_audit_creation_date             2012-03-14T19:25:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9644(2)
_cell_length_b                   14.50410(10)
_cell_length_c                   26.9041(3)
_cell_measurement_reflns_used    78183
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      5.13
_cell_volume                     10562.83(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_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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      -0.0352343
_diffrn_orient_matrix_UB_12      -0.0057712
_diffrn_orient_matrix_UB_13      -0.0027705
_diffrn_orient_matrix_UB_21      -0.005263
_diffrn_orient_matrix_UB_22      -0.0496151
_diffrn_orient_matrix_UB_23      -0.027274
_diffrn_orient_matrix_UB_31      0.009774
_diffrn_orient_matrix_UB_32      -0.0475205
_diffrn_orient_matrix_UB_33      0.0288127
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            83636
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    8.817
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.163
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.18
_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     729
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+57.4560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                9811
_reflns_number_total             12515
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300204x_si_001.cif
_cod_data_source_block           ele79
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10562.83(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54.50 H25 Au3 Cu F20 N3'
_cod_database_code               4078283