#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:55:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179269 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/89/4318916.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_4318916
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 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       θ/2θ
_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/[σ²(Fo²)+(0.0585P)²+0.2007P] where P=(Fo²+2Fc²)/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
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 0.5000 0.5000 0.5000 0.01374(10) Uani 1 2 d S . .
F1 F -0.0075(2) 0.2254(2) 0.22249(11) 0.0231(3) Uani 1 1 d . . .
F2 F 0.1532(2) -0.0438(2) 0.33086(12) 0.0218(2) Uani 1 1 d . . .
F3 F -0.1585(2) 0.1682(2) 0.41722(11) 0.0201(2) Uani 1 1 d . . .
F4 F 0.6988(4) 0.6889(3) 0.02855(13) 0.0438(5) Uani 1 1 d . . .
F5 F 0.6415(3) 0.9824(3) 0.12522(15) 0.0337(3) Uani 1 1 d . . .
F6 F 0.9742(3) 0.7676(3) 0.11968(13) 0.0295(3) Uani 1 1 d . . .
O1 O 0.2609(3) 0.3331(2) 0.45018(12) 0.0167(2) Uani 1 1 d . . .
O2 O 0.6445(3) 0.6535(2) 0.33796(12) 0.0170(2) Uani 1 1 d . . .
C1 C 0.0567(3) 0.1703(3) 0.32729(17) 0.0162(3) Uani 1 1 d . . .
C2 C 0.2515(3) 0.3388(3) 0.34169(16) 0.0141(3) Uani 1 1 d . . .
C3 C 0.3965(3) 0.4678(3) 0.23715(16) 0.0159(3) Uani 1 1 d . . .
H3 H 0.382(6) 0.449(5) 0.157(3) 0.029(8) Uiso 1 1 d . . .
C4 C 0.5805(3) 0.6167(3) 0.24462(16) 0.0145(3) Uani 1 1 d . . .
C5 C 0.7267(4) 0.7645(4) 0.12729(17) 0.0193(3) 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 O1 180.0 . 2_666 ?
O1 Cu O2 86.76(10) . 2_666 ?
O1 Cu O2 93.24(10) 2_666 2_666 ?
O1 Cu O2 93.24(10) . . ?
O1 Cu O2 86.76(10) 2_666 . ?
O2 Cu O2 180.0 2_666 . ?
O1 Cu F3 94.67(4) . 2_566 ?
O1 Cu F3 85.33(4) 2_666 2_566 ?
O2 Cu F3 81.30(4) 2_666 2_566 ?
O2 Cu F3 98.70(4) . 2_566 ?
O1 Cu F3 85.33(4) . 1_655 ?
O1 Cu F3 94.67(4) 2_666 1_655 ?
O2 Cu F3 98.70(4) 2_666 1_655 ?
O2 Cu F3 81.30(4) . 1_655 ?
F3 Cu F3 180.0 2_566 1_655 ?
C1 F3 Cu 133.58(13) . 1_455 ?
C2 O1 Cu 124.59(13) . . ?
C4 O2 Cu 124.53(14) . . ?
F2 C1 F1 108.03(16) . . ?
F2 C1 F3 107.6(2) . . ?
F1 C1 F3 107.46(15) . . ?
F2 C1 C2 110.18(16) . . ?
F1 C1 C2 112.18(15) . . ?
F3 C1 C2 111.24(16) . . ?
O1 C2 C3 128.85(17) . . ?
O1 C2 C1 113.24(16) . . ?
C3 C2 C1 117.86(17) . . ?
C4 C3 C2 120.20(18) . . ?
C4 C3 H3 118.0(19) . . ?
C2 C3 H3 121.7(19) . . ?
O2 C4 C3 128.43(17) . . ?
O2 C4 C5 113.33(17) . . ?
C3 C4 C5 118.22(17) . . ?
F6 C5 F4 108.04(19) . . ?
F6 C5 F5 107.2(2) . . ?
F4 C5 F5 107.75(18) . . ?
F6 C5 C4 111.53(18) . . ?
F4 C5 C4 112.07(17) . . ?
F5 C5 C4 110.08(17) . . ?
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 1.914(2) . ?
Cu O1 1.914(2) 2_666 ?
Cu O2 1.9243(18) 2_666 ?
Cu O2 1.9243(18) . ?
Cu F3 2.709(2) 2_566 ?
Cu F3 2.709(2) 1_655 ?
F1 C1 1.334(2) . ?
F2 C1 1.331(3) . ?
F3 C1 1.338(2) . ?
F3 Cu 2.709(2) 1_455 ?
F4 C5 1.326(2) . ?
F5 C5 1.332(3) . ?
F6 C5 1.324(2) . ?
O1 C2 1.259(2) . ?
O2 C4 1.264(2) . ?
C1 C2 1.539(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.97(3) . ?
C4 C5 1.536(3) . ?
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
O1 Cu O1 C2 -176(19) 2_666 . . . ?
O2 Cu O1 C2 -175.91(16) 2_666 . . . ?
O2 Cu O1 C2 4.09(16) . . . . ?
F3 Cu O1 C2 103.11(15) 2_566 . . . ?
F3 Cu O1 C2 -76.89(15) 1_655 . . . ?
O1 Cu O2 C4 -3.38(16) . . . . ?
O1 Cu O2 C4 176.62(16) 2_666 . . . ?
O2 Cu O2 C4 10(22) 2_666 . . . ?
F3 Cu O2 C4 -98.61(15) 2_566 . . . ?
F3 Cu O2 C4 81.39(15) 1_655 . . . ?
Cu F3 C1 F2 177.65(10) 1_455 . . . ?
Cu F3 C1 F1 -66.2(2) 1_455 . . . ?
Cu F3 C1 C2 56.9(2) 1_455 . . . ?
Cu O1 C2 C3 -2.9(3) . . . . ?
Cu O1 C2 C1 174.65(11) . . . . ?
F2 C1 C2 O1 -78.6(2) . . . . ?
F1 C1 C2 O1 161.00(16) . . . . ?
F3 C1 C2 O1 40.6(2) . . . . ?
F2 C1 C2 C3 99.27(19) . . . . ?
F1 C1 C2 C3 -21.1(2) . . . . ?
F3 C1 C2 C3 -141.53(17) . . . . ?
O1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 -177.93(16) . . . . ?
Cu O2 C4 C3 1.4(3) . . . . ?
Cu O2 C4 C5 179.78(12) . . . . ?
C2 C3 C4 O2 1.3(3) . . . . ?
C2 C3 C4 C5 -177.04(17) . . . . ?
O2 C4 C5 F6 45.0(2) . . . . ?
C3 C4 C5 F6 -136.46(19) . . . . ?
O2 C4 C5 F4 166.23(19) . . . . ?
C3 C4 C5 F4 -15.2(3) . . . . ?
O2 C4 C5 F5 -73.9(2) . . . . ?
C3 C4 C5 F5 104.7(2) . . . . ?
