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_4075755
_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            'C10 H12 Cu F3 O6'
_chemical_formula_weight         348.74
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.78(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.138(3)
_cell_length_b                   15.135(5)
_cell_length_c                   15.729(5)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.15
_cell_volume                     2883.7(18)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker AXS SMART 1000 software'
_computing_data_reduction        'SAINT SADABS'
_computing_molecular_graphics    'ORTEP 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8439
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.669212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.683
_refine_ls_shift/su_mean         0.109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                1597
_reflns_number_total             3189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049314bsi20041230_114344.cif
_cod_data_source_block           ricg
_cod_original_cell_volume        2883.7(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075755