Synproportionation reactions between copper(II) trihalogenoacetates Cu(CX3CO2)2, X = F, Cl or Br, and copper in the presence of carbon monoxide
Daniela Belli Dell'Amico; Rocco Alessio; Fausto Calderazzo; Fabrizio Della Pina; Ulli Englert; Guido Pampaloni; Vincenzo Passarelli; J. Chem. Soc., Dalton Trans.  (2000) 2067–2075; doi:10.1039/b001889i

data_7009557
_publ_section_title
;
 Synproportionation reactions between copper(II) trihalogenoacetates
 Cu(CX3CO2)2, X&#x00A0;=&#x00A0;F, Cl or Br, and copper in the presence
 of carbon monoxide
;
_journal_issue                   13
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2067
_journal_page_last               2075
_journal_paper_doi               10.1039/b001889i
_journal_year                    2000
_chemical_formula_sum            'C12 H2 Cl18 Cu2 O12'
_chemical_formula_weight         1103.38
_chemical_name_common
' chloroacetato derivative Cu2(CCl3COO)4(CCl3COOH)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                79.00(2)
_cell_angle_beta                 67.62(3)
_cell_angle_gamma                73.08(2)
_cell_formula_units_Z            1.00
_cell_length_a                   9.354(4)
_cell_length_b                   9.650(1)
_cell_length_c                   10.875(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     864.9(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    none
_diffrn_ambient_temperature      203
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6832
_diffrn_reflns_theta_max         45.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.12
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.7142
_refine_diff_density_min         -0.7309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.952
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     4
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2748
_reflns_number_total             3384
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            b001889i.txt
_cod_data_source_block           GP32_22119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009557