Use of [SbF6]−to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center
Fianchini, Mauro; Campana, Charles F.; Chilukuri, Bhaskar; Cundari, Thomas R.; Petricek, Vaclav; Dias, H. V. Rasika; Organometallics 32 (2013) 3034–; doi:10.1021/om4002439

data_4080844
_publ_section_title
;
 Use of [SbF6]&#x2212;to Isolate Cationic Copper and Silver Adducts with
 More than One Ethylene on the Metal Center
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3034
_journal_paper_doi               10.1021/om4002439
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C6 H12 Cu F6 Sb'
_chemical_formula_weight         383.45
_chemical_name_common            '[(C2H4)3Cu]7[SbF6]7'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P -2ab 2ab'
_space_group_name_H-M_alt        'P 21 m n'
_symmetry_space_group_name_Hall  'P -2ab 2ab'
_symmetry_space_group_name_H-M   'P 21 m n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-04-30 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            14
_cell_length_a                   7.0967(6)
_cell_length_b                   10.4376(9)
_cell_length_c                   54.077(5)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.26
_cell_volume                     4005.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            34709
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.883
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_description       cube
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         6.286
_refine_diff_density_min         -4.242
_refine_diff_density_rms         0.270
_refine_ls_abs_structure_details
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         9575
_refine_ls_number_restraints     2669
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+80.3832P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8534
_reflns_number_total             9575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om4002439_si_002.cif
_cod_data_source_block           dias517c
_cod_database_code               4080844
_shelxl_version_number           2013-2