Structures of Anhydrous and Hydrated Copper(II) Hexafluoroacetylacetonate
Andrew W. Maverick; Frank R. Fronczek; Emily F. Maverick; Damon R. Billodeaux; Zuzanna T. Cygan; Ralph A. Isovitsch; Inorganic Chemistry 41 (2002) 6488–6492; doi:10.1021/ic020448w

data_4318916
_publ_section_title
;
 Structures of Anhydrous and Hydrated Copper(II) Hexafluoroacetylacetonate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6488
_journal_page_last               6492
_journal_paper_doi               10.1021/ic020448w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C10 H2 Cu F12 O4'
_chemical_formula_sum            'C10 H2 Cu F12 O4'
_chemical_formula_weight         477.66
_chemical_name_common
'copper(II) hexafluoroacetylacetonate anhydrous'
_chemical_name_systematic
;
bis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.47(2)
_cell_angle_beta                 74.573(18)
_cell_angle_gamma                86.96(17)
_cell_formula_units_Z            1
_cell_length_a                   5.4278(11)
_cell_length_b                   5.8494(10)
_cell_length_c                   11.516(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      5.4
_cell_volume                     348.52(14)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1994)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1994)'
_computing_data_reduction        'maXus (Nonius, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 (with Oxford Cryostream)'
_diffrn_measurement_method       \q/2\q
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3853
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        5.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968'
_exptl_crystal_colour            blue-gray
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             231
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.2007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                2255
_reflns_number_total             2535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020448w_1.cif
_cod_data_source_block           anhyd
_cod_original_cell_volume        348.51(13)
_cod_database_code               4318916