Olefin Trifluoroacetato Derivatives of Copper(I) and Their Olefin/CO Exchange Reactions
Pampaloni, Guido; Peloso, Riccardo; Graiff, Claudia; Tiripicchio, Antonio; Organometallics 24 (2005) 819–; doi:10.1021/om049314b

data_4075757
_publ_section_title
;
 Olefin Trifluoroacetato Derivatives of Copper(I) and Their Olefin/CO
 Exchange Reactions
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              819
_journal_paper_doi               10.1021/om049314b
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C12 H12 Cu2 F6 O4'
_chemical_formula_weight         461.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.89(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.606(5)
_cell_length_b                   11.067(5)
_cell_length_c                   11.864(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     1518.3(11)
_computing_molecular_graphics    'ORTEP 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ENRAF NONIUS CAD 4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3014
_diffrn_reflns_theta_full        70.01
_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         5.12
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.276
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Parkin & al (1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+4.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2537
_reflns_number_total             2872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049314bsi20041230_114344.cif
_cod_data_source_block           ricban
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4075757