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_4318918
_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 H6 Cu F12 O6, H2 O '
_chemical_formula_sum            'C10 H8 Cu F12 O7'
_chemical_formula_weight         531.70
_chemical_name_common
'copper(II) hexafluoroacetylacetonate trihydrate'
_chemical_name_systematic
;
trans-diaquabis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)copper(II) 
monohydrate
;
_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                72.397(2)
_cell_angle_beta                 79.161(2)
_cell_angle_gamma                87.843(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3899(3)
_cell_length_b                   9.6011(3)
_cell_length_c                   11.4852(4)
_cell_measurement_reflns_used    10467
_cell_measurement_temperature    150
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.5
_cell_volume                     865.92(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13636
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SORTAV (Blessing, 1995)
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.045
_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^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3878
_reflns_number_total             7434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020448w_3.cif
_cod_data_source_block           diaq-hyd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        865.91(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4318918