#------------------------------------------------------------------------------
#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/71/2007160.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_2007160
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Baggio, Ricardo'
'Garland, Maria Teresa'
_publ_section_title
;
 Bis(1,10-phenanthroline-N,N')copper(II) Tetrathionate
 and Tris(1,10-phenanthroline-N,N')copper(II)
 Tetrathionate Pentahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              464
_journal_page_last               468
_journal_paper_doi               10.1107/S0108270197016284
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C12 H8 N2)3] [S4 O6] , 5H2 O'
_chemical_formula_moiety         '(C36H24CuN6) 2+, (S4O6) 2-,  5(H2O)'
_chemical_formula_sum            'C36 H34 Cu N6 O11 S4'
_chemical_formula_weight         918.47
_chemical_name_systematic
;
 Tris(1,10-Phenantholine)-copper(ii) tetrathionate, pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.670(10)
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                109.750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.232(4)
_cell_length_b                   13.569(6)
_cell_length_c                   14.654(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2012.6(14)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK SHELXTL/PC (Sheldrick,1990b)'
_computing_molecular_graphics    'XP SHELXTL/PC'
_computing_publication_material
;
CIFTAB (Sheldrick, 1993), PARST (Nardelli, 1983) and
CSD (Allen, Kennard & Taylor, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω/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  0.059
_diffrn_reflns_av_sigmaI/netI    0.071
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7224
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   '\y scan (SHELXTL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.930
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment
'H atoms not refined, but riding on host atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.948
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_obs          .0577
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.078P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1576
_refine_ls_wR_factor_obs         .1293
_reflns_number_observed          4013
_reflns_number_total             6998
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1333.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

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.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.078P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.078P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007160
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu .08659(6) .23890(5) .29640(4) .0439(2) Uani d . 1 . Cu 0
N1A -.0533(4) .1768(3) .3679(3) .0486(11) Uani d . 1 . N 0
N2A -.0698(4) .2532(3) .2122(3) .0413(10) Uani d . 1 . N 0
C1A -.0439(6) .1391(5) .4461(4) .063(2) Uani d . 1 . C 0
H1A .0378 .1451 .4781 .076 Uiso d R 1 . H 0
C2A -.1507(8) .0909(6) .4818(5) .076(2) Uani d . 1 . C 0
H2A -.1395 .0664 .5370 .092 Uiso d R 1 . H 0
C3A -.2715(7) .0799(5) .4366(5) .074(2) Uani d . 1 . C 0
H3A -.3438 .0467 .4593 .089 Uiso d R 1 . H 0
C4A -.2863(6) .1200(4) .3525(4) .0546(14) Uani d . 1 . C 0
C5A -.4093(6) .1140(5) .3006(5) .068(2) Uani d . 1 . C 0
H5A -.4853 .0816 .3196 .081 Uiso d R 1 . H 0
C6A -.4131(6) .1561(5) .2243(5) .068(2) Uani d . 1 . C 0
H6A -.4935 .1520 .1914 .081 Uiso d R 1 . H 0
C7A -.3019(5) .2062(4) .1907(4) .0516(14) Uani d . 1 . C 0
C8A -.3001(6) .2538(5) .1117(4) .065(2) Uani d . 1 . C 0
H8A -.3774 .2540 .0773 .078 Uiso d R 1 . H 0
C9A -.1878(7) .2990(5) .0863(4) .061(2) Uani d . 1 . C 0
H9A -.1868 .3298 .0342 .074 Uiso d R 1 . H 0
C10A -.0731(6) .2981(4) .1386(4) .0479(13) Uani d . 1 . C 0
H10A .0044 .3307 .1216 .058 Uiso d R 1 . H 0
C11A -.1819(5) .2094(4) .2399(3) .0437(12) Uani d . 1 . C 0
C12A -.1733(5) .1675(4) .3220(4) .0452(13) Uani d . 1 . C 0
N1B .2416(4) .2508(3) .3995(3) .0461(11) Uani d . 1 . N 0
N2B .1511(5) .4116(4) .3879(3) .0543(12) Uani d . 1 . N 0
C1B .2900(6) .1740(5) .4031(4) .0570(15) Uani d . 1 . C 0
H1B .2530 .1110 .3548 .068 Uiso d R 1 . H 0
C2B .3935(6) .1837(5) .4753(4) .061(2) Uani d . 1 . C 0
H2B .4257 .1288 .4743 .074 Uiso d R 1 . H 0
C3B .4463(6) .2740(5) .5470(4) .065(2) Uani d . 1 . C 0
H3B .5144 .2809 .5964 .079 Uiso d R 1 . H 0
C4B .3982(5) .3565(4) .5468(4) .0528(14) Uani d . 1 . C 0
C5B .4464(7) .4523(5) .6192(4) .077(2) Uani d . 1 . C 0
H5B .5146 .4628 .6700 .092 Uiso d R 1 . H 0
C6B .3979(7) .5284(5) .6162(4) .083(2) Uani d . 1 . C 0
H6B .4309 .5894 .6666 .100 Uiso d R 1 . H 0
C7B .2962(6) .5205(5) .5388(4) .062(2) Uani d . 1 . C 0
C8B .2415(8) .5990(5) .5302(5) .091(2) Uani d . 1 . C 0
H8B .2696 .6616 .5784 .110 Uiso d R 1 . H 0
C9B .1494(8) .5838(6) .4533(5) .087(2) Uani d . 1 . C 0
H9B .1150 .6364 .4471 .105 Uiso d R 1 . H 0
C10B .1055(7) .4892(5) .3826(5) .073(2) Uani d . 1 . C 0
H10B .0416 .4800 .3292 .087 Uiso d R 1 . H 0
C11B .2462(5) .4279(4) .4652(4) .0465(13) Uani d . 1 . C 0
C12B .2968(5) .3430(4) .4704(3) .0459(13) Uani d . 1 . C 0
N1C .1973(4) .2620(3) .1973(3) .0440(10) Uani d . 1 . N 0
N2C .0424(4) .0647(3) .2123(3) .0508(12) Uani d . 1 . N 0
C1C .2716(6) .3575(5) .1898(4) .0560(15) Uani d . 1 . C 0
H1C .2723 .4186 .2301 .067 Uiso d R 1 . H 0
C2C .3480(6) .3707(5) .1235(5) .068(2) Uani d . 1 . C 0
H2C .3985 .4397 .1202 .081 Uiso d R 1 . H 0
C3C .3496(6) .2830(5) .0646(4) .062(2) Uani d . 1 . C 0
H3C .4012 .2913 .0208 .075 Uiso d R 1 . H 0
C4C .2717(5) .1795(5) .0703(4) .0531(15) Uani d . 1 . C 0
C5C .2658(6) .0828(6) .0104(4) .064(2) Uani d . 1 . C 0
H5C .3155 .0871 -.0348 .077 Uiso d R 1 . H 0
C6C .1896(7) -.0144(6) .0179(4) .066(2) Uani d . 1 . C 0
H6C .1897 -.0759 -.0213 .079 Uiso d R 1 . H 0
C7C .1084(6) -.0267(5) .0845(4) .0513(14) Uani d . 1 . C 0
C8C .0261(6) -.1263(5) .0942(4) .062(2) Uani d . 1 . C 0
H8C .0212 -.1904 .0562 .074 Uiso d R 1 . H 0
C9C -.0459(7) -.1276(5) .1595(5) .068(2) Uani d . 1 . C 0
H9C -.1027 -.1931 .1655 .082 Uiso d R 1 . H 0
C10C -.0361(6) -.0320(5) .2178(4) .061(2) Uani d . 1 . C 0
H10C -.0861 -.0353 .2628 .073 Uiso d R 1 . H 0
C11C .1150(5) .0677(4) .1461(4) .0449(13) Uani d . 1 . C 0
C12C .1976(5) .1726(4) .1382(3) .0407(12) Uani d . 1 . C 0
S1 .2933(2) -.14466(12) .30932(11) .0600(4) Uani d D 1 . S 0
S2 .3396(2) -.1490(2) .17365(11) .0789(5) Uani d D 1 . S 0
S3 .5152(2) -.15615(15) .19308(15) .0898(6) Uani d D 1 . S 0
S4 .4736(2) -.32145(14) .15317(12) .0724(5) Uani d D 1 . S 0
O1 .4117(10) -.0753(19) .3763(4) .072(6) Uani d PD .35(3) 1 O 0
O2 .1927(19) -.102(3) .3019(9) .100(10) Uani d PD .35(3) 1 O 0
O3 .250(3) -.2545(5) .3157(11) .108(9) Uani d PD .35(3) 1 O 0
O1' .4116(7) -.1229(17) .3756(4) .099(4) Uani d PD .65(3) 2 O 0
O2' .2470(18) -.0570(11) .3191(7) .093(4) Uani d PD .65(3) 2 O 0
O3' .1940(16) -.2474(6) .2986(7) .122(5) Uani d PD .65(3) 2 O 0
O4 .4143(4) -.3559(3) .0534(2) .0872(15) Uani d D 1 . O 0
O5 .3897(4) -.3713(3) .2105(3) .0787(13) Uani d D 1 . O 0
O6 .6018(4) -.3271(4) .1761(4) .121(2) Uani d D 1 . O 0
O1W .0832(6) -.5981(5) -.0195(5) .124(2) Uani d . 1 . O 2
O2W .0991(7) -.4454(5) .1435(5) .141(2) Uani d . 1 . O 2
O3W .2895(6) -.5341(5) -.1091(5) .144(2) Uani d . 1 . O 2
O4W -.1780(8) -.1818(8) .3594(6) .114(3) Uiso d P .724(11) . O 2
O4W' -.1446(19) -.242(2) .3442(16) .114(3) Uiso d P .276(11) . O 2
O5W .110(3) -.553(3) -.2535(19) .164(4) Uiso d P .252(10) . O 2
O5W' .0667(10) -.6576(10) -.3018(8) .164(4) Uiso d P .748(10) . O 2
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'
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
_geom_angle_publ_flag
N1B Cu N1A 95.9(2) n
N1B Cu N1C 92.2(2) n
N1A Cu N1C 164.2(2) n
N1B Cu N2A 168.3(2) n
N1A Cu N2A 80.8(2) n
N1C Cu N2A 93.8(2) n
N1B Cu N2B 77.1(2) n
N1A Cu N2B 93.2(2) n
N1C Cu N2B 101.8(2) n
N2A Cu N2B 91.9(2) n
N1B Cu N2C 97.0(2) n
N1A Cu N2C 88.9(2) n
N1C Cu N2C 76.7(2) n
N2A Cu N2C 94.11(15) n
N2B Cu N2C 173.9(2) n
C1A N1A C12A 117.9(5) n
C1A N1A Cu 129.8(4) n
C12A N1A Cu 112.1(3) n
C10A N2A C11A 118.8(4) n
C10A N2A Cu 129.1(4) n
C11A N2A Cu 112.0(3) n
N1A C1A C2A 123.0(6) n
C3A C2A C1A 120.1(6) n
C2A C3A C4A 118.8(6) n
C12A C4A C5A 119.8(5) n
C12A C4A C3A 117.1(6) n
C5A C4A C3A 123.1(6) n
C6A C5A C4A 118.9(6) n
C5A C6A C7A 123.8(6) n
C11A C7A C6A 117.3(5) n
C11A C7A C8A 116.6(5) n
C6A C7A C8A 126.1(5) n
C9A C8A C7A 120.7(5) n
C8A C9A C10A 119.0(5) n
N2A C10A C9A 122.7(5) n
N2A C11A C7A 122.1(5) n
N2A C11A C12A 117.2(5) n
C7A C11A C12A 120.6(5) n
N1A C12A C4A 123.1(5) n
N1A C12A C11A 117.4(5) n
C4A C12A C11A 119.5(5) n
C1B N1B C12B 118.0(4) n
C1B N1B Cu 124.7(4) n
C12B N1B Cu 117.3(3) n
C10B N2B C11B 117.7(5) n
C10B N2B Cu 132.4(4) n
C11B N2B Cu 109.6(3) n
N1B C1B C2B 123.2(5) n
C3B C2B C1B 118.9(5) n
C2B C3B C4B 120.0(5) n
C3B C4B C12B 118.1(5) n
C3B C4B C5B 123.6(5) n
C12B C4B C5B 118.3(5) n
C6B C5B C4B 121.6(6) n
C5B C6B C7B 122.7(6) n
C11B C7B C8B 116.4(5) n
C11B C7B C6B 117.8(5) n
C8B C7B C6B 125.8(6) n
C9B C8B C7B 120.3(6) n
C8B C9B C10B 119.7(6) n
N2B C10B C9B 122.7(6) n
N2B C11B C7B 123.2(5) n
N2B C11B C12B 117.5(5) n
C7B C11B C12B 119.3(5) n
N1B C12B C4B 121.7(5) n
N1B C12B C11B 118.0(4) n
C4B C12B C11B 120.3(5) n
C1C N1C C12C 118.0(5) n
C1C N1C Cu 124.0(4) n
C12C N1C Cu 117.9(3) n
C10C N2C C11C 117.7(5) n
C10C N2C Cu 132.8(4) n
C11C N2C Cu 109.6(3) n
N1C C1C C2C 122.7(6) n
C3C C2C C1C 119.9(6) n
C2C C3C C4C 119.2(6) n
C12C C4C C3C 117.6(5) n
C12C C4C C5C 119.3(6) n
C3C C4C C5C 123.1(6) n
C6C C5C C4C 121.1(6) n
C5C C6C C7C 122.3(6) n
C8C C7C C11C 118.1(6) n
C8C C7C C6C 124.3(6) n
C11C C7C C6C 117.6(5) n
C9C C8C C7C 118.9(6) n
C8C C9C C10C 120.5(6) n
N2C C10C C9C 122.7(6) n
N2C C11C C7C 122.1(5) n
N2C C11C C12C 117.7(5) n
C7C C11C C12C 120.1(5) n
N1C C12C C4C 122.4(5) n
N1C C12C C11C 117.9(5) n
C4C C12C C11C 119.6(5) n
O1' S1 O3' 115.3(4) n
O1 S1 O3 114.5(4) n
O1 S1 O2 114.1(4) n
O3 S1 O2 114.1(4) n
O1' S1 O2' 113.9(4) n
O3' S1 O2' 113.5(4) n
O1' S1 S2 105.8(3) n
O3' S1 S2 104.9(3) n
O1 S1 S2 104.9(3) n
O3 S1 S2 104.5(3) n
O2 S1 S2 103.2(3) n
O2' S1 S2 101.7(3) n
S3 S2 S1 105.23(10) n
S2 S3 S4 102.81(12) n
O4 S4 O5 113.5(3) n
O4 S4 O6 113.1(3) n
O5 S4 O6 112.9(3) n
O4 S4 S3 106.8(2) n
O5 S4 S3 106.8(2) n
O6 S4 S3 102.6(2) n
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
Cu N1A . 2.054(4) y
Cu N1B . 2.051(4) y
Cu N1C . 2.057(4) y
Cu N2A . 2.060(4) y
Cu N2B . 2.301(4) y
Cu N2C . 2.320(4) y
N1A C1A . 1.333(7) n
N1A C12A . 1.358(6) n
N2A C10A . 1.325(6) n
N2A C11A . 1.360(6) n
C1A C2A . 1.390(9) n
C2A C3A . 1.355(9) n
C3A C4A . 1.436(8) n
C4A C12A . 1.399(7) n
C4A C5A . 1.433(8) n
C5A C6A . 1.338(8) n
C6A C7A . 1.416(8) n
C7A C11A . 1.402(7) n
C7A C8A . 1.418(8) n
C8A C9A . 1.347(8) n
C9A C10A . 1.392(7) n
C11A C12A . 1.417(7) n
N1B C1B . 1.332(6) n
N1B C12B . 1.363(6) n
N2B C10B . 1.325(7) n
N2B C11B . 1.355(6) n
C1B C2B . 1.391(7) n
C2B C3B . 1.352(8) n
C3B C4B . 1.397(8) n
C4B C12B . 1.399(7) n
C4B C5B . 1.407(8) n
C5B C6B . 1.325(9) n
C6B C7B . 1.434(8) n
C7B C11B . 1.388(7) n
C7B C8B . 1.410(9) n
C8B C9B . 1.332(9) n
C9B C10B . 1.386(9) n
C11B C12B . 1.453(7) n
N1C C1C . 1.318(7) n
N1C C12C . 1.369(6) n
N2C C10C . 1.335(7) n
N2C C11C . 1.363(7) n
C1C C2C . 1.393(9) n
C2C C3C . 1.354(8) n
C3C C4C . 1.407(8) n
C4C C12C . 1.393(7) n
C4C C5C . 1.426(8) n
C5C C6C . 1.342(8) n
C6C C7C . 1.434(8) n
C7C C8C . 1.401(8) n
C7C C11C . 1.410(7) n
C8C C9C . 1.349(9) n
C9C C10C . 1.389(9) n
C11C C12C . 1.448(7) n
S1 S2 . 2.133(2) n
S2 S3 . 1.983(3) n
S3 S4 . 2.086(3) n
S1 O1' . 1.418(7) n
S1 O3' . 1.425(7) n
S1 O1 . 1.426(8) n
S1 O3 . 1.428(8) n
S1 O2 . 1.436(8) n
S1 O2' . 1.446(7) n
S4 O4 . 1.428(6) n
S4 O5 . 1.439(6) n
S4 O6 . 1.455(7) n
O4W O4W' . 1.01(2) n
O5W O5W' . 1.36(3) n
