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_7009556
_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_compound_source        'see paper'
_chemical_formula_sum            'C16 H2 Cl20 Cu4 O16'
_chemical_formula_weight         1413.40
_chemical_name_common
' polynuclear carbonyl derivative Cu4(CCl3COO)6(CHCl2COOH)(CO)2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   11.695(4)
_cell_length_b                   17.567(7)
_cell_length_c                   22.437(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     4610(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8809
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        -46.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details
;
inversion twin
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_obs          0.0910
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2706
_refine_ls_wR_factor_obs         0.2259
_reflns_number_observed          4957
_reflns_number_total             8076
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            b001889i.txt
_cod_data_source_block           GP31_12119
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

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 'calc
w=1/[\s^2^(Fo^2^)+(0.1633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P212121     '
_cod_database_code               7009556