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_4318917
_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         '(C5 H F6 O2)2 (H2O) Cu'
_chemical_formula_sum            'C10 H4 Cu F12 O5'
_chemical_formula_weight         495.67
_chemical_name_common
;
copper(II) hexafluoroacetylacetonate monohydrate
;
_chemical_name_systematic
;
aquabis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.282(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8300(8)
_cell_length_b                   6.5400(12)
_cell_length_c                   21.551(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1526.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7012
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+4.0042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                5298
_reflns_number_total             6727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020448w_2.cif
_cod_data_source_block           monoaq
_cod_database_code               4318917