#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207046
loop_
_publ_author_name
'Perkins, William J.'
'Maxwell, Tamara'
'Goforth, Andrea M.'
'Smith, Mark D.'
'Peterson Jr, LeRoy'
'zur Loye, Hans-Conrad'
_publ_section_title
catena-Poly[[bis(α-thenoyltrifluoroacetonato)copper(II)]-μ-1,4-di-4-pyridyl-2,3-diazabuta-1,3-diene]
_journal_coeditor_code           OM6259
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2047
_journal_page_last               m2049
_journal_paper_doi               10.1107/S1600536805028631
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C8 H4 F3 O2 S)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_sum            'C28 H18 Cu F6 N4 O4 S2'
_chemical_formula_weight         716.12
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                116.398(2)
_cell_angle_beta                 99.417(2)
_cell_angle_gamma                97.919(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6890(11)
_cell_length_b                   9.7518(13)
_cell_length_c                   10.2035(13)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.051
_cell_measurement_theta_min      2.304
_cell_volume                     741.99(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001 or? 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             361
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0360
_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)+(0.0508P)²+0.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2495
_reflns_number_total             2577
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.5000 0.5000 0.0000 0.03727(14) Uani d S 1 . . Cu
C1 0.2040(3) 0.5213(3) 0.1210(3) 0.0537(6) Uani d . 1 . . C
H1 0.1703 0.4159 0.0473 0.064 Uiso calc R 1 . . H
C2 0.0957(3) 0.5909(3) 0.1978(3) 0.0548(6) Uani d . 1 . . C
H2 -0.0079 0.5327 0.1764 0.066 Uiso calc R 1 . . H
C3 0.1425(3) 0.7480(3) 0.3069(3) 0.0481(5) Uani d . 1 . . C
C4 0.3022(3) 0.8251(3) 0.3399(3) 0.0531(6) Uani d . 1 . . C
H4 0.3406 0.9290 0.4163 0.064 Uiso calc R 1 . . H
C5 0.4024(3) 0.7470(3) 0.2590(3) 0.0531(6) Uani d . 1 . . C
H5 0.5088 0.8002 0.2829 0.064 Uiso calc R 1 . . H
C6 0.0248(3) 0.8277(3) 0.3776(3) 0.0526(6) Uani d . 1 . . C
H6 -0.0810 0.7717 0.3509 0.063 Uiso calc R 1 . . H
S1A 0.18025(19) -0.01533(17) -0.17703(13) 0.0749(4) Uani d PD 0.773(3) A 1 S
C7A 0.0985(12) -0.1689(9) -0.1537(10) 0.078(2) Uani d PD 0.773(3) A 1 C
H7A 0.0196 -0.2560 -0.2283 0.093 Uiso calc PR 0.773(3) A 1 H
C8A 0.1589(10) -0.1515(13) -0.0182(12) 0.076(2) Uani d PD 0.773(3) A 1 C
H8A 0.1310 -0.2255 0.0132 0.092 Uiso calc PR 0.773(3) A 1 H
C9A 0.2734(16) -0.0027(14) 0.0739(12) 0.0702(14) Uani d PD 0.773(3) A 1 C
H9A 0.3246 0.0324 0.1745 0.084 Uiso calc PR 0.773(3) A 1 H
C10A 0.2998(3) 0.0806(3) 0.0023(3) 0.0486(5) Uani d PD 0.773(3) A 1 C
S1B 0.2897(14) -0.0111(12) 0.1091(10) 0.0702(14) Uani d PD 0.227(3) A 2 S
C7B 0.125(4) -0.151(5) -0.020(4) 0.076(2) Uani d PD 0.227(3) A 2 C
H7B 0.0665 -0.2268 -0.0045 0.092 Uiso calc PR 0.227(3) A 2 H
C8B 0.089(5) -0.140(4) -0.146(3) 0.078(2) Uani d PD 0.227(3) A 2 C
H8B 0.0079 -0.2100 -0.2309 0.093 Uiso calc PR 0.227(3) A 2 H
C9B 0.194(3) -0.003(2) -0.1318(15) 0.0749(4) Uani d PD 0.227(3) A 2 C
H9B 0.1883 0.0233 -0.2090 0.090 Uiso calc PR 0.227(3) A 2 H
C10B 0.2998(3) 0.0806(3) 0.0023(3) 0.0486(5) Uani d PD 0.227(3) A 2 C
C11 0.4094(3) 0.2333(3) 0.0550(3) 0.0432(5) Uani d . 1 . . C
C12 0.5098(3) 0.3102(3) 0.2010(3) 0.0528(6) Uani d . 1 A . C
H12 0.4956 0.2665 0.2640 0.063 Uiso calc R 1 . . H
C13 0.6291(3) 0.4468(3) 0.2592(3) 0.0507(5) Uani d . 1 . . C
C14 0.7235(4) 0.5171(4) 0.4238(4) 0.0777(9) Uani d . 1 A . C
F1 0.6929(4) 0.4315(3) 0.4883(3) 0.1459(13) Uani d . 1 . . F
F2 0.6961(3) 0.6568(3) 0.5064(2) 0.1215(9) Uani d . 1 . . F
F3 0.8803(2) 0.5471(3) 0.4360(3) 0.1191(8) Uani d . 1 . . F
N1 0.3544(2) 0.5974(2) 0.1469(2) 0.0461(4) Uani d . 1 . . N
N2 0.0653(3) 0.9717(3) 0.4746(3) 0.0586(5) Uani d . 1 . . N
O1 0.4021(2) 0.28584(18) -0.03896(18) 0.0471(4) Uani d . 1 A . O
O2 0.6728(2) 0.5257(2) 0.1969(2) 0.0544(4) Uani d . 1 A . O
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 2_665 . 180.0 yes
O1 Cu1 N1 2_665 2_665 90.97(7) ?
O1 Cu1 N1 . 2_665 89.03(7) ?
O1 Cu1 N1 2_665 . 89.03(7) ?
O1 Cu1 N1 . . 90.97(7) yes
N1 Cu1 N1 2_665 . 180.0 yes
O1 Cu1 O2 2_665 2_665 88.01(6) ?
O1 Cu1 O2 . 2_665 91.99(6) ?
N1 Cu1 O2 2_665 2_665 87.16(7) ?
N1 Cu1 O2 . 2_665 92.84(7) ?
O1 Cu1 O2 2_665 . 91.99(6) ?
O1 Cu1 O2 . . 88.01(6) yes
N1 Cu1 O2 2_665 . 92.84(7) ?
N1 Cu1 O2 . . 87.16(7) yes
O2 Cu1 O2 2_665 . 180.00(8) yes
N1 C1 C2 . . 123.3(2) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C1 C2 C3 . . 119.5(2) ?
C1 C2 H2 . . 120.3 ?
C3 C2 H2 . . 120.3 ?
C2 C3 C4 . . 117.1(2) ?
C2 C3 C6 . . 120.1(2) ?
C4 C3 C6 . . 122.7(2) ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
N1 C5 C4 . . 123.2(2) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
N2 C6 C3 . . 120.6(2) ?
N2 C6 H6 . . 119.7 ?
C3 C6 H6 . . 119.7 ?
C7A S1A C10A . . 92.1(2) ?
C8A C7A S1A . . 112.8(5) ?
C8A C7A H7A . . 123.6 ?
S1A C7A H7A . . 123.6 ?
C7A C8A C9A . . 110.7(6) ?
C7A C8A H8A . . 124.6 ?
C9A C8A H8A . . 124.6 ?
C10A C9A C8A . . 114.0(6) ?
C10A C9A H9A . . 123.0 ?
C8A C9A H9A . . 123.0 ?
C9A C10A C11 . . 130.4(5) ?
C9A C10A S1A . . 110.3(5) ?
C11 C10A S1A . . 119.30(17) ?
C8B C7B S1B . . 112.8(7) ?
C8B C7B H7B . . 123.6 ?
S1B C7B H7B . . 123.6 ?
C7B C8B C9B . . 110.7(9) ?
C7B C8B H8B . . 124.6 ?
C9B C8B H8B . . 124.6 ?
C8B C9B H9B . . 123.3 ?
O1 C11 C12 . . 125.2(2) ?
O1 C11 C10A . . 115.5(2) ?
C12 C11 C10A . . 119.25(19) ?
C13 C12 C11 . . 124.9(2) ?
C13 C12 H12 . . 117.6 ?
C11 C12 H12 . . 117.6 ?
O2 C13 C12 . . 129.5(2) ?
O2 C13 C14 . . 113.1(2) ?
C12 C13 C14 . . 117.4(2) ?
F1 C14 F2 . . 107.6(3) ?
F1 C14 F3 . . 108.1(3) ?
F2 C14 F3 . . 104.3(3) ?
F1 C14 C13 . . 115.2(3) ?
F2 C14 C13 . . 110.2(3) ?
F3 C14 C13 . . 110.8(3) ?
C1 N1 C5 . . 117.1(2) ?
C1 N1 Cu1 . . 121.50(16) ?
C5 N1 Cu1 . . 120.86(16) ?
C6 N2 N2 . 2_576 112.2(3) ?
C11 O1 Cu1 . . 127.61(15) ?
C13 O2 Cu1 . . 117.51(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 2_665 1.9759(15) ?
Cu1 O1 . 1.9759(15) yes
Cu1 N1 2_665 2.1062(19) ?
Cu1 N1 . 2.1062(19) yes
Cu1 O2 2_665 2.1950(18) ?
Cu1 O2 . 2.1950(18) yes
C1 N1 . 1.331(3) ?
C1 C2 . 1.380(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.384(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.393(3) ?
C3 C6 . 1.460(3) ?
C4 C5 . 1.370(4) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.343(3) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.261(3) ?
C6 H6 . 0.9300 ?
S1A C7A . 1.698(6) ?
S1A C10A . 1.700(2) ?
C7A C8A . 1.320(5) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.436(11) ?
C8A H8A . 0.9300 ?
C9A C10A . 1.333(7) ?
C9A H9A . 0.9300 ?
C10A C11 . 1.464(3) ?
S1B C7B . 1.700(8) ?
C7B C8B . 1.322(6) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.438(12) ?
C8B H8B . 0.9300 ?
C9B H9B . 0.9300 ?
C11 O1 . 1.270(3) ?
C11 C12 . 1.394(3) ?
C12 C13 . 1.384(3) ?
C12 H12 . 0.9300 ?
C13 O2 . 1.254(3) ?
C13 C14 . 1.527(4) ?
C14 F1 . 1.299(4) ?
C14 F2 . 1.326(4) ?
C14 F3 . 1.327(4) ?
N2 N2 2_576 1.404(4) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . 0.6(4)
C1 C2 C3 C4 . . -4.0(4)
C1 C2 C3 C6 . . 173.5(2)
C2 C3 C4 C5 . . 3.6(4)
C6 C3 C4 C5 . . -173.8(2)
C3 C4 C5 N1 . . 0.3(4)
C2 C3 C6 N2 . . -178.3(3)
C4 C3 C6 N2 . . -1.0(4)
C10A S1A C7A C8A . . -0.8(10)
S1A C7A C8A C9A . . 2.3(15)
C7A C8A C9A C10A . . -3.2(17)
C8A C9A C10A C11 . . -178.1(8)
C8A C9A C10A S1A . . 2.5(13)
C7A S1A C10A C9A . . -1.0(9)
C7A S1A C10A C11 . . 179.5(5)
C9A C10A C11 O1 . . -177.0(9)
S1A C10A C11 O1 . . 2.4(3)
C9A C10A C11 C12 . . 1.9(9)
S1A C10A C11 C12 . . -178.67(19)
O1 C11 C12 C13 . . -7.7(4)
C10A C11 C12 C13 . . 173.5(2)
C11 C12 C13 O2 . . -1.3(4)
C11 C12 C13 C14 . . 178.1(3)
O2 C13 C14 F1 . . -173.7(3)
C12 C13 C14 F1 . . 6.9(5)
O2 C13 C14 F2 . . 64.4(3)
C12 C13 C14 F2 . . -115.1(3)
O2 C13 C14 F3 . . -50.6(4)
C12 C13 C14 F3 . . 130.0(3)
C2 C1 N1 C5 . . 3.3(4)
C2 C1 N1 Cu1 . . -168.2(2)
C4 C5 N1 C1 . . -3.7(4)
C4 C5 N1 Cu1 . . 167.8(2)
O1 Cu1 N1 C1 2_665 . 144.57(19)
O1 Cu1 N1 C1 . . -35.43(19)
O2 Cu1 N1 C1 2_665 . 56.60(19)
O2 Cu1 N1 C1 . . -123.40(19)
O1 Cu1 N1 C5 2_665 . -26.58(19)
O1 Cu1 N1 C5 . . 153.42(19)
O2 Cu1 N1 C5 2_665 . -114.54(19)
O2 Cu1 N1 C5 . . 65.46(19)
C3 C6 N2 N2 . 2_576 177.9(3)
C12 C11 O1 Cu1 . . -10.6(3)
C10A C11 O1 Cu1 . . 168.33(14)
N1 Cu1 O1 C11 2_665 . 115.73(18)
N1 Cu1 O1 C11 . . -64.27(18)
O2 Cu1 O1 C11 2_665 . -157.15(18)
O2 Cu1 O1 C11 . . 22.85(18)
C12 C13 O2 Cu1 . . 22.3(3)
C14 C13 O2 Cu1 . . -157.1(2)
O1 Cu1 O2 C13 2_665 . 152.88(18)
O1 Cu1 O2 C13 . . -27.12(18)
N1 Cu1 O2 C13 2_665 . -116.06(18)
N1 Cu1 O2 C13 . . 63.95(18)
