#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:55:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179269 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318918
loop_
_publ_author_name
'Andrew W. Maverick'
'Frank R. Fronczek'
'Emily F. Maverick'
'Damon R. Billodeaux'
'Zuzanna T. Cygan'
'Ralph A. Isovitsch'
_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       'ω scans with κ 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/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.25471(3) 0.20408(2) 0.47570(2) 0.02340(8) Uani 1 1 d . . .
F1 F 0.3346(2) 0.05775(15) 0.06526(13) 0.0572(5) Uani 1 1 d . . .
F2 F 0.16708(18) -0.06929(17) 0.22273(16) 0.0533(4) Uani 1 1 d . . .
F3 F 0.42015(17) -0.08575(15) 0.22113(14) 0.0430(4) Uani 1 1 d . . .
F4 F 0.2090(2) 0.54800(14) 0.04236(13) 0.0560(5) Uani 1 1 d . . .
F5 F 0.4348(2) 0.58817(18) 0.08426(18) 0.0774(6) Uani 1 1 d . . .
F6 F 0.2158(2) 0.63874(14) 0.18788(13) 0.0608(5) Uani 1 1 d . . .
F7 F 0.1811(2) 0.36250(16) 0.88213(13) 0.0533(4) Uani 1 1 d . . .
F8 F 0.1052(2) 0.50858(15) 0.71999(14) 0.0538(4) Uani 1 1 d . . .
F9 F 0.3579(2) 0.47484(18) 0.72267(16) 0.0607(5) Uani 1 1 d . . .
F10A F 0.0917(5) -0.1296(3) 0.9346(3) 0.0353(3) Uiso 0.460(2) 1 d P A 1
F11A F 0.3349(4) -0.1728(3) 0.8492(4) 0.0353(3) Uiso 0.460(2) 1 d P A 1
F12A F 0.1279(5) -0.2262(3) 0.7848(3) 0.0353(3) Uiso 0.460(2) 1 d P A 1
F10B F 0.1690(6) -0.1314(4) 0.9409(4) 0.0353(3) Uiso 0.345(2) 1 d P A 2
F11B F 0.3320(5) -0.2039(4) 0.8024(4) 0.0353(3) Uiso 0.345(2) 1 d P A 2
F12B F 0.0720(5) -0.2062(5) 0.8116(4) 0.0353(3) Uiso 0.345(2) 1 d P A 2
F10C F 0.2975(9) -0.1445(7) 0.9043(7) 0.0353(3) Uiso 0.195(2) 1 d P A 3
F11C F 0.2270(10) -0.2376(7) 0.7745(6) 0.0353(3) Uiso 0.195(2) 1 d P A 3
F12C F 0.0519(9) -0.1578(8) 0.8960(7) 0.0353(3) Uiso 0.195(2) 1 d P A 3
O1 O 0.28937(18) 0.08060(14) 0.36649(13) 0.0257(3) Uani 1 1 d . . .
O2 O 0.27494(18) 0.38564(14) 0.33666(12) 0.0257(3) Uani 1 1 d . . .
O3 O 0.22666(18) 0.33022(14) 0.58289(12) 0.0258(3) Uani 1 1 d . . .
O4 O 0.22326(19) 0.02419(14) 0.61881(13) 0.0283(3) Uani 1 1 d . . .
O5 O 0.5261(2) 0.19228(18) 0.48292(19) 0.0416(4) Uani 1 1 d D . .
H5A H 0.582(3) 0.251(3) 0.503(3) 0.062 Uiso 1 1 d D . .
H5B H 0.579(3) 0.121(2) 0.465(3) 0.062 Uiso 1 1 d D . .
O6 O -0.0186(2) 0.18761(19) 0.47301(18) 0.0390(4) Uani 1 1 d D . .
H6A H -0.066(3) 0.129(3) 0.444(3) 0.058 Uiso 1 1 d D . .
H6B H -0.089(3) 0.231(3) 0.515(2) 0.058 Uiso 1 1 d D . .
O7 O 0.2661(2) 0.63668(17) 0.44687(15) 0.0365(4) Uani 1 1 d D . .
H7A H 0.266(3) 0.5474(14) 0.493(2) 0.055 Uiso 1 1 d D . .
H7B H 0.278(3) 0.657(3) 0.3665(10) 0.055 Uiso 1 1 d D . .
C1 C 0.3049(3) 0.0079(2) 0.18798(19) 0.0276(4) Uani 1 1 d . . .
C2 C 0.2938(2) 0.1284(2) 0.25120(18) 0.0209(4) Uani 1 1 d . . .
C3 C 0.2884(3) 0.2719(2) 0.17762(18) 0.0253(4) Uani 1 1 d . . .
H3 H 0.2900 0.2911 0.0913 0.030 Uiso 1 1 calc R . .
C4 C 0.2808(3) 0.3883(2) 0.22606(18) 0.0238(4) Uani 1 1 d . . .
C5 C 0.2858(3) 0.5430(2) 0.1332(2) 0.0328(5) Uani 1 1 d . . .
C6 C 0.2136(3) 0.4080(2) 0.7589(2) 0.0341(5) Uani 1 1 d . . .
C7 C 0.2130(2) 0.2847(2) 0.69967(18) 0.0234(4) Uani 1 1 d . . .
C8 C 0.2003(3) 0.1415(2) 0.77683(19) 0.0268(4) Uani 1 1 d . . .
H8 H 0.1873 0.1238 0.8641 0.032 Uiso 1 1 calc R . .
C9 C 0.2062(2) 0.0229(2) 0.73040(18) 0.0231(4) Uani 1 1 d . A .
C10 C 0.1931(3) -0.1305(2) 0.82502(19) 0.0293(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu O3 178.25(6) . . ?
O1 Cu O2 93.28(6) . . ?
O3 Cu O2 85.93(6) . . ?
O1 Cu O4 88.22(6) . . ?
O3 Cu O4 92.64(6) . . ?
O2 Cu O4 177.12(6) . . ?
O1 Cu O5 89.10(6) . . ?
O3 Cu O5 89.41(6) . . ?
O2 Cu O5 94.81(7) . . ?
O4 Cu O5 87.67(7) . . ?
O1 Cu O6 86.56(6) . . ?
O3 Cu O6 94.99(6) . . ?
O2 Cu O6 90.24(6) . . ?
O4 Cu O6 87.39(7) . . ?
O5 Cu O6 173.52(6) . . ?
C2 O1 Cu 123.44(12) . . ?
C4 O2 Cu 123.15(12) . . ?
C7 O3 Cu 124.32(12) . . ?
C9 O4 Cu 124.00(13) . . ?
Cu O5 H5A 127(2) . . ?
Cu O5 H5B 118(2) . . ?
H5A O5 H5B 115(3) . . ?
Cu O6 H6A 127.5(19) . . ?
Cu O6 H6B 121(2) . . ?
H6A O6 H6B 111(3) . . ?
H7A O7 H7B 120(3) . . ?
F1 C1 F3 107.19(17) . . ?
F1 C1 F2 107.74(19) . . ?
F3 C1 F2 106.25(18) . . ?
F1 C1 C2 113.68(16) . . ?
F3 C1 C2 111.63(17) . . ?
F2 C1 C2 110.00(16) . . ?
O1 C2 C3 128.60(18) . . ?
O1 C2 C1 113.50(16) . . ?
C3 C2 C1 117.89(17) . . ?
C2 C3 C4 122.06(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
O2 C4 C3 128.60(18) . . ?
O2 C4 C5 114.36(17) . . ?
C3 C4 C5 117.00(17) . . ?
F5 C5 F4 108.0(2) . . ?
F5 C5 F6 107.5(2) . . ?
F4 C5 F6 106.63(19) . . ?
F5 C5 C4 110.98(19) . . ?
F4 C5 C4 111.95(18) . . ?
F6 C5 C4 111.53(17) . . ?
F9 C6 F7 108.3(2) . . ?
F9 C6 F8 106.79(19) . . ?
F7 C6 F8 107.99(19) . . ?
F9 C6 C7 109.39(18) . . ?
F7 C6 C7 113.64(18) . . ?
F8 C6 C7 110.45(18) . . ?
O3 C7 C8 128.43(18) . . ?
O3 C7 C6 113.27(17) . . ?
C8 C7 C6 118.29(18) . . ?
C7 C8 C9 122.06(19) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
O4 C9 C8 128.21(18) . . ?
O4 C9 C10 114.55(17) . . ?
C8 C9 C10 117.23(18) . . ?
F11A C10 F12A 110.2(3) . . ?
F12C C10 F11C 108.2(5) . . ?
F10B C10 F12B 107.7(3) . . ?
F12C C10 F10C 104.5(5) . . ?
F11C C10 F10C 105.6(5) . . ?
F10B C10 F11B 108.1(3) . . ?
F12B C10 F11B 107.1(3) . . ?
F11A C10 F10A 108.5(3) . . ?
F12A C10 F10A 106.0(2) . . ?
F12C C10 C9 112.5(4) . . ?
F11A C10 C9 110.1(2) . . ?
F10B C10 C9 114.4(2) . . ?
F12A C10 C9 111.6(2) . . ?
F11C C10 C9 114.1(3) . . ?
F12B C10 C9 110.0(2) . . ?
F10C C10 C9 111.2(3) . . ?
F11B C10 C9 109.3(2) . . ?
F10A C10 C9 110.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O1 1.9492(13) . ?
Cu O3 1.9517(13) . ?
Cu O2 1.9632(13) . ?
Cu O4 1.9770(14) . ?
Cu O5 2.2916(17) . ?
Cu O6 2.3109(17) . ?
F1 C1 1.322(2) . ?
F2 C1 1.326(3) . ?
F3 C1 1.325(2) . ?
F4 C5 1.314(3) . ?
F5 C5 1.302(3) . ?
F6 C5 1.324(3) . ?
F7 C6 1.326(3) . ?
F8 C6 1.337(3) . ?
F9 C6 1.326(3) . ?
F10A C10 1.382(4) . ?
F11A C10 1.296(4) . ?
F12A C10 1.322(4) . ?
F10B C10 1.305(4) . ?
F11B C10 1.363(5) . ?
F12B C10 1.329(5) . ?
F10C C10 1.354(7) . ?
F11C C10 1.323(7) . ?
F12C C10 1.291(7) . ?
O1 C2 1.257(2) . ?
O2 C4 1.255(2) . ?
O3 C7 1.263(2) . ?
O4 C9 1.259(2) . ?
O5 H5A 0.859(10) . ?
O5 H5B 0.858(10) . ?
O6 H6A 0.869(10) . ?
O6 H6B 0.866(10) . ?
O7 H7A 0.860(10) . ?
O7 H7B 0.870(10) . ?
C1 C2 1.532(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.541(3) . ?
C6 C7 1.534(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.537(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O7 0.859(10) 1.964(11) 2.816(2) 171(3) 2_666
O5 H5B O4 0.858(10) 2.379(12) 3.213(2) 164(3) 2_656
O5 H5B O1 0.858(10) 2.66(3) 3.196(2) 122(2) 2_656
O6 H6A O4 0.869(10) 2.366(11) 3.231(2) 173(3) 2_556
O6 H6B O7 0.866(10) 1.991(14) 2.822(2) 160(3) 2_566
O7 H7A O3 0.860(10) 2.037(12) 2.882(2) 167(3) .
O7 H7A F8 0.860(10) 2.63(2) 3.062(2) 113(2) .
O7 H7B F6 0.870(10) 2.266(15) 3.076(2) 155(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu O1 C2 -72.2(19) . . . . ?
O2 Cu O1 C2 -9.03(16) . . . . ?
O4 Cu O1 C2 168.51(16) . . . . ?
O5 Cu O1 C2 -103.80(16) . . . . ?
O6 Cu O1 C2 81.02(16) . . . . ?
O1 Cu O2 C4 9.29(17) . . . . ?
O3 Cu O2 C4 -172.27(17) . . . . ?
O4 Cu O2 C4 -112.0(11) . . . . ?
O5 Cu O2 C4 98.66(17) . . . . ?
O6 Cu O2 C4 -77.28(17) . . . . ?
O1 Cu O3 C7 -112.9(19) . . . . ?
O2 Cu O3 C7 -176.17(17) . . . . ?
O4 Cu O3 C7 6.33(17) . . . . ?
O5 Cu O3 C7 -81.31(17) . . . . ?
O6 Cu O3 C7 93.94(17) . . . . ?
O1 Cu O4 C9 173.95(17) . . . . ?
O3 Cu O4 C9 -4.52(17) . . . . ?
O2 Cu O4 C9 -64.7(12) . . . . ?
O5 Cu O4 C9 84.78(17) . . . . ?
O6 Cu O4 C9 -99.41(17) . . . . ?
Cu O1 C2 C3 5.4(3) . . . . ?
Cu O1 C2 C1 -174.02(13) . . . . ?
F1 C1 C2 O1 -170.17(19) . . . . ?
F3 C1 C2 O1 -48.8(2) . . . . ?
F2 C1 C2 O1 68.9(2) . . . . ?
F1 C1 C2 C3 10.4(3) . . . . ?
F3 C1 C2 C3 131.8(2) . . . . ?
F2 C1 C2 C3 -110.5(2) . . . . ?
O1 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -178.99(19) . . . . ?
Cu O2 C4 C3 -5.9(3) . . . . ?
Cu O2 C4 C5 176.30(14) . . . . ?
C2 C3 C4 O2 -1.3(4) . . . . ?
C2 C3 C4 C5 176.4(2) . . . . ?
O2 C4 C5 F5 93.0(2) . . . . ?
C3 C4 C5 F5 -85.0(3) . . . . ?
O2 C4 C5 F4 -146.3(2) . . . . ?
C3 C4 C5 F4 35.7(3) . . . . ?
O2 C4 C5 F6 -26.9(3) . . . . ?
C3 C4 C5 F6 155.1(2) . . . . ?
Cu O3 C7 C8 -6.2(3) . . . . ?
Cu O3 C7 C6 172.83(13) . . . . ?
F9 C6 C7 O3 -66.0(2) . . . . ?
F7 C6 C7 O3 172.83(19) . . . . ?
F8 C6 C7 O3 51.3(3) . . . . ?
F9 C6 C7 C8 113.1(2) . . . . ?
F7 C6 C7 C8 -8.1(3) . . . . ?
F8 C6 C7 C8 -129.6(2) . . . . ?
O3 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C9 -177.1(2) . . . . ?
Cu O4 C9 C8 2.2(3) . . . . ?
Cu O4 C9 C10 -176.73(13) . . . . ?
C7 C8 C9 O4 0.3(4) . . . . ?
C7 C8 C9 C10 179.23(19) . . . . ?
O4 C9 C10 F12C -113.7(4) . . . . ?
C8 C9 C10 F12C 67.2(5) . . . . ?
O4 C9 C10 F11A 93.3(3) . . . . ?
C8 C9 C10 F11A -85.8(3) . . . . ?
O4 C9 C10 F10B -177.4(3) . . . . ?
C8 C9 C10 F10B 3.5(4) . . . . ?
O4 C9 C10 F12A -29.5(3) . . . . ?
C8 C9 C10 F12A 151.5(3) . . . . ?
O4 C9 C10 F11C 10.0(5) . . . . ?
C8 C9 C10 F11C -169.0(4) . . . . ?
O4 C9 C10 F12B -56.1(3) . . . . ?
C8 C9 C10 F12B 124.9(3) . . . . ?
O4 C9 C10 F10C 129.4(4) . . . . ?
C8 C9 C10 F10C -49.6(4) . . . . ?
O4 C9 C10 F11B 61.3(3) . . . . ?
C8 C9 C10 F11B -117.8(3) . . . . ?
O4 C9 C10 F10A -146.9(3) . . . . ?
C8 C9 C10 F10A 34.0(3) . . . . ?
