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_4078284
_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         'C36 H14 Au2 Cl15 Cu N2'
_chemical_formula_sum            'C36 H14 Au2 Cl15 Cu N2'
_chemical_formula_weight         1463.72
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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             2007-06-07T10:39:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.914(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5473(3)
_cell_length_b                   17.8938(9)
_cell_length_c                   21.8989(9)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     4261.7(3)
_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 1'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0574267
_diffrn_orient_matrix_UB_12      -0.0055947
_diffrn_orient_matrix_UB_13      0.0393902
_diffrn_orient_matrix_UB_21      -0.0297484
_diffrn_orient_matrix_UB_22      0.0436681
_diffrn_orient_matrix_UB_23      0.0246316
_diffrn_orient_matrix_UB_31      -0.0470712
_diffrn_orient_matrix_UB_32      -0.0344232
_diffrn_orient_matrix_UB_33      0.0248448
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30527
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    8.336
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.1647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.494
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0651P)^2^+69.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.143
_reflns_number_gt                7271
_reflns_number_total             9689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300204x_si_001.cif
_cod_data_source_block           ait1
_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_sg_symbol_H-M      P21/c
_cod_database_code               4078284