#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338182.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_4338182
loop_
_publ_author_name
'Lieberman, Craig M.'
'Navulla, Anantharamulu'
'Zhang, Haitao'
'Filatov, Alexander S.'
'Dikarev, Evgeny V.'
_publ_section_title
;
 Mixed-ligand approach to design of heterometallic single-source
 precursors with discrete molecular structure.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4733
_journal_page_last               4738
_journal_paper_doi               10.1021/ic5004885
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
 C30 H6 F36 Fe O12 Pb2
;
_chemical_formula_sum            'C30 H6 F36 Fe O12 Pb2'
_chemical_formula_weight         1712.58
_chemical_melting_point          ?
_chemical_name_systematic
; 
 catena-(di(hexafluoroacetylacetonate)-iron(II)-
 bis-(di(hexafluoroacetylacetonate)-lead(II))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                114.154(4)
_cell_angle_beta                 90.901(6)
_cell_angle_gamma                97.771(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7055(12)
_cell_length_b                   10.8086(13)
_cell_length_c                   10.8716(19)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.62
_cell_volume                     1133.8(3)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    7.928
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.1526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2012/1 (Bruker AXS Inc.)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.895
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+39.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4552
_reflns_number_total             5002
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5004885_si_002.cif
_cod_data_source_block           Pb2Fe(hfac)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338180--4338183.cif.
;
_cod_original_sg_symbol_Hall     '-P 1         '
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               4338182
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
Pb1 Pb 0.31443(3) 0.48301(4) 0.43860(4) 0.01844(11) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0185(4) Uani 1 2 d S . .
O1 O -0.0613(6) 0.5768(7) 0.6858(7) 0.0202(13) Uani 1 1 d . . .
O2 O 0.1265(6) 0.6754(7) 0.5560(7) 0.0208(14) Uani 1 1 d . . .
O3 O 0.1538(6) 0.4109(7) 0.5556(6) 0.0177(13) Uani 1 1 d . . .
O4 O 0.3638(7) 0.6249(8) 0.6866(7) 0.0280(16) Uani 1 1 d . . .
O5 O 0.4473(6) 0.3757(7) 0.5310(7) 0.0205(14) Uani 1 1 d . . .
O6 O 0.2612(6) 0.2345(7) 0.3018(7) 0.0222(14) Uani 1 1 d . . .
C1 C -0.0760(10) 0.7090(12) 0.9174(11) 0.030(2) Uani 1 1 d . . .
C2 C -0.0185(8) 0.6904(10) 0.7846(10) 0.0195(18) Uani 1 1 d . . .
C3 C 0.0750(10) 0.7914(10) 0.7832(10) 0.023(2) Uani 1 1 d . . .
H3 H 0.0960 0.8736 0.8631 0.028 Uiso 1 1 calc R . .
C4 C 0.1395(9) 0.7773(10) 0.6691(10) 0.0214(19) Uani 1 1 d . . .
C5 C 0.2383(10) 0.8993(11) 0.6762(12) 0.030(2) Uani 1 1 d . . .
C6 C 0.0758(10) 0.2855(12) 0.6817(11) 0.028(2) Uani 1 1 d . . .
C7 C 0.1680(9) 0.4017(10) 0.6698(10) 0.022(2) Uani 1 1 d . . .
C8 C 0.2482(10) 0.4850(12) 0.7797(11) 0.030(2) Uani 1 1 d . . .
H8 H 0.2435 0.4676 0.8586 0.036 Uiso 1 1 calc R . .
C9 C 0.3382(10) 0.5955(11) 0.7840(10) 0.029(2) Uani 1 1 d . . .
C10 C 0.4197(13) 0.6868(14) 0.9129(13) 0.043(3) Uani 1 1 d . . .
C11 C 0.4965(10) 0.2464(12) 0.6494(11) 0.027(2) Uani 1 1 d . . .
C12 C 0.4235(9) 0.2562(11) 0.5318(10) 0.0217(19) Uani 1 1 d . A .
C13 C 0.3433(9) 0.1421(10) 0.4452(11) 0.025(2) Uani 1 1 d . . .
H13 H 0.3357 0.0616 0.4615 0.030 Uiso 1 1 calc R A .
C14 C 0.2721(9) 0.1380(10) 0.3341(11) 0.023(2) Uani 1 1 d . A .
C15 C 0.1986(11) -0.0024(11) 0.2383(12) 0.032(2) Uani 1 1 d . . .
F1 F -0.0040(8) 0.6621(9) 0.9851(7) 0.050(2) Uani 1 1 d . . .
F2 F -0.1909(6) 0.6424(7) 0.8976(7) 0.0370(16) Uani 1 1 d . . .
F3 F -0.0792(7) 0.8400(7) 0.9964(7) 0.0414(17) Uani 1 1 d . . .
F4 F 0.2645(10) 0.9956(9) 0.7986(8) 0.070(3) Uani 1 1 d . . .
F5 F 0.1950(7) 0.9567(8) 0.6021(9) 0.050(2) Uani 1 1 d . . .
F6 F 0.3452(7) 0.8573(8) 0.6286(11) 0.063(3) Uani 1 1 d . . .
F7 F 0.0529(7) 0.1773(7) 0.5611(7) 0.0351(15) Uani 1 1 d . . .
F8 F 0.1269(7) 0.2415(7) 0.7668(7) 0.0356(15) Uani 1 1 d . . .
F9 F -0.0334(6) 0.3228(8) 0.7230(8) 0.0408(17) Uani 1 1 d . . .
F10 F 0.5363(9) 0.6660(14) 0.9009(11) 0.100(4) Uani 1 1 d . . .
F11 F 0.3796(12) 0.6688(13) 1.0167(9) 0.094(4) Uani 1 1 d . . .
F12 F 0.4172(15) 0.8152(11) 0.9422(11) 0.105(5) Uani 1 1 d . . .
F13 F 0.4355(13) 0.2908(18) 0.7604(12) 0.052(4) Uani 0.60 1 d P A 1
F14 F 0.5011(15) 0.1100(15) 0.6244(15) 0.045(3) Uani 0.60 1 d P A 1
F15 F 0.6115(13) 0.3036(14) 0.6749(15) 0.044(3) Uani 0.60 1 d P A 1
F13X F 0.502(2) 0.366(2) 0.764(2) 0.045(3) Uani 0.40 1 d P A 2
F14X F 0.4685(19) 0.145(2) 0.675(2) 0.044(3) Uani 0.40 1 d P A 2
F15X F 0.624(3) 0.258(3) 0.625(2) 0.052(4) Uani 0.40 1 d P A 2
F16 F 0.2425(8) -0.1075(7) 0.2462(9) 0.054(2) Uani 1 1 d . A .
F17 F 0.0781(7) -0.0109(8) 0.2661(9) 0.053(2) Uani 1 1 d . A .
F18 F 0.1980(10) -0.0176(8) 0.1117(8) 0.061(2) Uani 1 1 d . A .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
O3 Pb1 O5 84.6(2) . .
O3 Pb1 O6 76.3(2) . .
O5 Pb1 O6 73.4(2) . .
O3 Pb1 O4 71.8(2) . .
O5 Pb1 O4 70.0(2) . .
O6 Pb1 O4 132.9(2) . .
O3 Pb1 O5 143.9(2) . 2_666
O5 Pb1 O5 74.2(2) . 2_666
O6 Pb1 O5 122.9(2) . 2_666
O4 Pb1 O5 73.5(2) . 2_666
O1 Fe1 O1 179.999(1) 2_566 .
O1 Fe1 O2 88.3(3) 2_566 2_566
O1 Fe1 O2 91.7(3) . 2_566
O1 Fe1 O2 91.7(3) 2_566 .
O1 Fe1 O2 88.3(3) . .
O2 Fe1 O2 179.999(1) 2_566 .
O1 Fe1 O3 85.0(2) 2_566 .
O1 Fe1 O3 95.0(2) . .
O2 Fe1 O3 93.4(2) 2_566 .
O2 Fe1 O3 86.6(2) . .
O1 Fe1 O3 95.0(2) 2_566 2_566
O1 Fe1 O3 85.0(2) . 2_566
O2 Fe1 O3 86.6(2) 2_566 2_566
O2 Fe1 O3 93.4(2) . 2_566
O3 Fe1 O3 179.999(1) . 2_566
C2 O1 Fe1 127.7(6) . .
C4 O2 Fe1 126.7(6) . .
C7 O3 Fe1 124.5(6) . .
C7 O3 Pb1 127.2(6) . .
Fe1 O3 Pb1 97.4(2) . .
C9 O4 Pb1 129.6(7) . .
C12 O5 Pb1 127.9(6) . .
C12 O5 Pb1 123.8(5) . 2_666
Pb1 O5 Pb1 105.8(2) . 2_666
C14 O6 Pb1 129.0(6) . .
F2 C1 F3 108.0(9) . .
F2 C1 F1 108.8(10) . .
F3 C1 F1 107.0(9) . .
F2 C1 C2 112.0(9) . .
F3 C1 C2 112.2(9) . .
F1 C1 C2 108.7(8) . .
O1 C2 C3 126.9(9) . .
O1 C2 C1 114.0(9) . .
C3 C2 C1 119.0(9) . .
C2 C3 C4 122.5(9) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
O2 C4 C3 127.6(9) . .
O2 C4 C5 114.0(9) . .
C3 C4 C5 118.4(9) . .
F4 C5 F5 106.8(10) . .
F4 C5 F6 108.1(11) . .
F5 C5 F6 107.7(10) . .
F4 C5 C4 113.3(9) . .
F5 C5 C4 109.8(9) . .
F6 C5 C4 111.0(8) . .
F9 C6 F8 109.0(9) . .
F9 C6 F7 107.7(9) . .
F8 C6 F7 106.7(9) . .
F9 C6 C7 112.7(9) . .
F8 C6 C7 110.5(9) . .
F7 C6 C7 110.1(8) . .
O3 C7 C8 128.2(10) . .
O3 C7 C6 114.0(9) . .
C8 C7 C6 117.7(9) . .
C7 C8 C9 124.2(10) . .
C7 C8 H8 117.9 . .
C9 C8 H8 117.9 . .
O4 C9 C8 126.0(9) . .
O4 C9 C10 113.4(11) . .
C8 C9 C10 120.6(11) . .
F11 C10 F12 104.9(13) . .
F11 C10 F10 109.1(13) . .
F12 C10 F10 108.2(15) . .
F11 C10 C9 112.4(12) . .
F12 C10 C9 111.1(11) . .
F10 C10 C9 110.9(11) . .
F14X C11 F15 116.9(14) . .
F14X C11 F13 75.1(16) . .
F15 C11 F13 110.1(13) . .
F14X C11 F13X 111.2(17) . .
F15 C11 F14 104.5(12) . .
F13 C11 F14 103.3(12) . .
F14X C11 F15X 109.0(18) . .
F15 C11 C12 116.2(10) . .
F13 C11 C12 110.8(9) . .
F13X C11 C12 110.0(11) . .
F14 C11 C12 111.0(10) . .
F15X C11 C12 106.5(13) . .
O5 C12 C13 129.2(9) . .
O5 C12 C11 112.7(9) . .
C13 C12 C11 118.1(9) . .
C12 C13 C14 123.5(9) . .
C12 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
O6 C14 C13 128.1(9) . .
O6 C14 C15 115.2(9) . .
C13 C14 C15 116.7(9) . .
F18 C15 F16 108.4(10) . .
F18 C15 F17 106.0(10) . .
F16 C15 F17 107.4(10) . .
F18 C15 C14 111.0(10) . .
F16 C15 C14 113.7(9) . .
F17 C15 C14 109.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O3 2.388(6) .
Pb1 O5 2.395(6) .
Pb1 O6 2.458(7) .
Pb1 O4 2.501(7) .
Pb1 O5 2.730(6) 2_666
Fe1 O1 2.004(7) 2_566
Fe1 O1 2.004(7) .
Fe1 O2 2.033(7) 2_566
Fe1 O2 2.033(7) .
Fe1 O3 2.209(6) .
Fe1 O3 2.209(6) 2_566
O1 C2 1.274(12) .
O2 C4 1.261(12) .
O3 C7 1.293(12) .
O4 C9 1.248(14) .
O5 C12 1.285(12) .
O5 Pb1 2.730(6) 2_666
O6 C14 1.248(12) .
C1 F2 1.306(13) .
C1 F3 1.328(13) .
C1 F1 1.336(12) .
C1 C2 1.525(14) .
C2 C3 1.383(14) .
C3 C4 1.393(14) .
C3 H3 0.9500 .
C4 C5 1.549(14) .
C5 F4 1.307(14) .
C5 F5 1.312(14) .
C5 F6 1.323(13) .
C6 F9 1.314(12) .
C6 F8 1.340(12) .
C6 F7 1.344(13) .
C6 C7 1.539(14) .
C7 C8 1.362(15) .
C8 C9 1.414(17) .
C8 H8 0.9500 .
C9 C10 1.515(16) .
C10 F11 1.292(17) .
C10 F12 1.295(17) .
C10 F10 1.297(16) .
C11 F14X 1.24(2) .
C11 F15 1.272(17) .
C11 F13 1.323(16) .
C11 F13X 1.37(2) .
C11 F14 1.393(18) .
C11 F15X 1.39(3) .
C11 C12 1.536(13) .
C12 C13 1.372(14) .
C13 C14 1.399(15) .
C13 H13 0.9500 .
C14 C15 1.539(14) .
C15 F18 1.318(15) .
C15 F16 1.320(13) .
C15 F17 1.329(14) .
