Heterometallic Complexes by Transmetalation of Alkynyl Groups from Copper or Silver to Allyl Palladium Complexes: Demetalation Studies and Alkynyl Homocoupling
Meana, Isabel; Espinet, Pablo; Albéniz, Ana C.; Organometallics 33 (2014) 1–; doi:10.1021/om4005498

data_4082238
_publ_contact_author
;
 Ana Carmen Albeniz
 IU CINQUIMA/Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47071
 Valladolid
 Spain
;
_publ_section_title
;
 Heterometallic Complexes by Transmetalation of Alkynyl Groups from Copper
 or Silver to Allyl Palladium Complexes: Demetalation Studies and Alkynyl
 Homocoupling
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              1
_journal_paper_doi               10.1021/om4005498
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C61 H57 As2 Cl2 Cu2 Pd2'
_chemical_formula_weight         1350.69
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.338(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.041(4)
_cell_length_b                   20.957(6)
_cell_length_c                   11.964(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2911.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.3041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29410
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.809310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 G.M. Sheldrick. 
 SADABS: A program for absorption correction with the Siemens SMART system; 
 University of G\"ottingen, Germany, 1996. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.19
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_refine_diff_density_max         1.278
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7402
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_refine_ls_R_factor_all          0.2837
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                4743
_reflns_number_total             7402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4005498_si_003.cif
_cod_data_source_block           im109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-18343/cifs/4082238.cif.
;
_cod_original_cell_volume        2911.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4082238