#------------------------------------------------------------------------------
#$Date: 2018-02-05 12:38:38 +0200 (Mon, 05 Feb 2018) $
#$Revision: 206183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/12/2011200.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_2011200
loop_
_publ_author_name
'Freire, Eleonora'
'Baggio, Sergio'
'Baggio, Ricardo '
'Mariezcurrena, Raúl'
_publ_section_title
;Bis(1,10-phenanthroline-N,N')(thiosulfato-O,S)nickel(II)--water--methanol
 (1/0.92/1.4) and
 bis(2,2'-bipyridyl-N,N')(thiosulfato-O,S)nickel(II)--water--methanol
 (1/2/0.55)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              926
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270100006880
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni (O3 S2 ) (C10 H8 N2 )2 ], 2H2 O , 0.55CH4 O'
_chemical_formula_moiety         'C20 H16 NiN4 O3 S2 , 2H2O, 0.55CH4 O'
_chemical_formula_sum            'C20.55 H22.2 N4 Ni O5.55 S2'
_chemical_formula_weight         536.84
_chemical_name_systematic
;
Bis-(2,2'-bipyridyl-N,N')-(thiosulfato-O,S)-nickel(II), hydrate,
methanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.919(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.754(4)
_cell_length_b                   20.895(4)
_cell_length_c                   14.402(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4573.7(18)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software
;
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .472
_diffrn_measured_fraction_theta_max .472
_diffrn_measurement_device       'Rigaku AFC7S Difractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_av_sigmaI/netI    .1082
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  .74
_exptl_absorpt_correction_T_min  .71
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
' MSC/AFC Diffractometer Software; Molecular Structure Corporation, 1988)'
_exptl_crystal_colour            pale-grey
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             2223
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .28
_refine_diff_density_max         .665
_refine_diff_density_min         -.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      .980
_refine_ls_R_factor_all          .142
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.085P)²+8.029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .183
_reflns_number_gt                2159
_reflns_number_total             3914
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            da1130.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (63 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.085P)^2^+8.029P] 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^)+(0.085P)^2^+8.029P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4573.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20.55 H22.20 N4 Ni O5.55 S2'
_cod_database_code               2011200
_cod_database_fobs_code          2011200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_attached_hydrogens
Ni1 .21820(6) .09475(4) .83918(8) .0405(3) Uani d . 1 . . Ni 0
S1 .24397(13) .08333(9) .69632(18) .0553(5) Uani d . 1 . . S 0
S2 .35144(12) .13402(9) .84032(18) .0494(5) Uani d . 1 . . S 0
O1 .3395(3) .1416(2) .9303(4) .0484(12) Uani d . 1 . . O 0
O2 .4315(3) .0982(3) .8990(5) .0698(16) Uani d . 1 . . O 0
O3 .3515(4) .1963(2) .7949(6) .0744(18) Uani d . 1 . . O 0
N1A .2167(3) .1216(2) .9766(5) .0422(14) Uani d D 1 . . N 0
N2A .1478(4) .1809(3) .7651(6) .0519(16) Uani d D 1 . . N 0
C1A .2522(5) .0895(3) 1.0826(6) .0496(18) Uani d D 1 . . C 0
H1A .2821 .0517 1.0992 .060 Uiso calc R 1 . . H 0
C2A .2469(6) .1092(4) 1.1685(8) .065(2) Uani d D 1 . . C 0
H2A .2708 .0844 1.2392 .078 Uiso calc R 1 . . H 0
C3A .2059(6) .1660(4) 1.1477(9) .075(3) Uani d D 1 . . C 0
H3A .2027 .1810 1.2053 .090 Uiso calc R 1 . . H 0
C4A .1695(5) .2003(4) 1.0404(8) .068(2) Uani d D 1 . . C 0
H4A .1402 .2385 1.0233 .081 Uiso calc R 1 . . H 0
C5A .1771(4) .1773(3) .9570(7) .0476(18) Uani d D 1 . . C 0
C6A .1412(4) .2120(3) .8406(7) .055(2) Uani d D 1 . . C 0
C7A .1042(5) .2727(3) .8096(9) .069(3) Uani d D 1 . . C 0
H7A .1026 .2942 .8645 .082 Uiso calc R 1 . . H 0
C8A .0702(6) .3005(5) .6989(10) .087(3) Uani d D 1 . . C 0
H8A .0448 .3410 .6773 .104 Uiso calc R 1 . . H 0
C9A .0737(6) .2683(4) .6196(9) .080(3) Uani d D 1 . . C 0
H9A .0495 .2860 .5423 .096 Uiso calc R 1 . . H 0
C10A .1141(5) .2090(4) .6569(7) .066(2) Uani d D 1 . . C 0
H10A .1179 .1878 .6041 .080 Uiso calc R 1 . . H 0
N1B .1101(3) .0344(2) .7418(5) .0434(14) Uani d D 1 . . N 0
N2B .2788(3) .0085(2) .9252(5) .0428(14) Uani d D 1 . . N 0
C1B .0259(4) .0508(4) .6467(7) .060(2) Uani d D 1 . . C 0
H1B .0122 .0939 .6261 .072 Uiso calc R 1 . . H 0
C2B -.0417(5) .0066(4) .5776(8) .071(3) Uani d D 1 . . C 0
H2B -.0996 .0197 .5121 .085 Uiso calc R 1 . . H 0
C3B -.0213(5) -.0567(4) .6077(8) .074(3) Uani d D 1 . . C 0
H3B -.0655 -.0874 .5629 .089 Uiso calc R 1 . . H 0
C4B .0652(5) -.0747(4) .7050(7) .060(2) Uani d D 1 . . C 0
H4B .0801 -.1177 .7252 .072 Uiso calc R 1 . . H 0
C5B .1298(4) -.0278(3) .7722(6) .0447(17) Uani d D 1 . . C 0
C6B .2235(4) -.0415(3) .8796(6) .0432(17) Uani d D 1 . . C 0
C7B .2548(5) -.1022(3) .9307(7) .061(2) Uani d D 1 . . C 0
H7B .2161 -.1363 .9000 .073 Uiso calc R 1 . . H 0
C8B .3435(6) -.1111(4) 1.0270(8) .076(3) Uani d D 1 . . C 0
H8B .3656 -.1515 1.0629 .091 Uiso calc R 1 . . H 0
C9B .3999(5) -.0606(4) 1.0705(7) .061(2) Uani d D 1 . . C 0
H9B .4605 -.0665 1.1334 .074 Uiso calc R 1 . . H 0
C10B .3651(4) -.0008(4) 1.0193(7) .056(2) Uani d D 1 . . C 0
H10B .4029 .0341 1.0514 .067 Uiso calc R 1 . . H 0
O1W .5654(4) .0382(3) 1.1495(6) .096(2) Uani d . 1 . . O 2
O2WA .170(7) .216(6) .504(9) .09(3) Uani d P .26(13) . . O 2
O2WB .218(6) .238(2) .538(4) .15(2) Uani d P .74(13) . . O 2
O1X .4176(11) .2678(6) .7110(17) .118(6) Uani d PD .548(8) . . O 1
C1X .4949(13) .2661(9) .8428(18) .093(7) Uani d PD .548(8) . . C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .3393 1.1124 '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
N2B Ni1 N1B 79.1(2) n
N2B Ni1 N1A 93.6(2) n
N1B Ni1 N1A 95.6(2) n
N2B Ni1 N2A 170.6(2) n
N1B Ni1 N2A 96.9(2) n
N1A Ni1 N2A 78.2(2) n
N2B Ni1 O1 92.9(2) n
N1B Ni1 O1 168.0(2) n
N1A Ni1 O1 93.8(2) n
N2A Ni1 O1 92.3(2) n
N2B Ni1 S1 91.50(17) n
N1B Ni1 S1 97.27(17) n
N1A Ni1 S1 166.88(16) n
N2A Ni1 S1 97.49(19) n
O1 Ni1 S1 73.81(15) n
S2 S1 Ni1 78.94(9) n
O3 S2 O2 111.7(4) n
O3 S2 O1 110.4(3) n
O2 S2 O1 110.6(3) n
O3 S2 S1 110.2(3) n
O2 S2 S1 110.6(2) n
O1 S2 S1 103.2(2) n
S2 O1 Ni1 104.1(2) n
C1A N1A C5A 117.2(6) n
C1A N1A Ni1 126.7(5) n
C5A N1A Ni1 116.0(5) n
C10A N2A C6A 117.8(7) n
C10A N2A Ni1 127.1(6) n
C6A N2A Ni1 114.9(5) n
N1A C1A C2A 123.8(7) n
C3A C2A C1A 118.7(8) n
C2A C3A C4A 118.8(8) n
C3A C4A C5A 119.4(8) n
N1A C5A C4A 122.0(7) n
N1A C5A C6A 115.3(6) n
C4A C5A C6A 122.7(6) n
N2A C6A C7A 121.2(7) n
N2A C6A C5A 115.3(6) n
C7A C6A C5A 123.5(7) n
C8A C7A C6A 120.0(8) n
C7A C8A C9A 119.2(9) n
C8A C9A C10A 118.6(9) n
N2A C10A C9A 123.1(9) n
C1B N1B C5B 118.5(6) n
C1B N1B Ni1 126.4(5) n
C5B N1B Ni1 114.8(4) n
C10B N2B C6B 119.5(6) n
C10B N2B Ni1 125.9(5) n
C6B N2B Ni1 114.6(4) n
N1B C1B C2B 122.9(7) n
C3B C2B C1B 118.4(7) n
C2B C3B C4B 119.6(7) n
C3B C4B C5B 119.1(7) n
N1B C5B C4B 121.4(6) n
N1B C5B C6B 115.0(5) n
C4B C5B C6B 123.7(6) n
N2B C6B C7B 121.0(6) n
N2B C6B C5B 116.1(5) n
C7B C6B C5B 122.8(6) n
C8B C7B C6B 118.9(7) n
C7B C8B C9B 120.0(7) n
C8B C9B C10B 118.7(7) n
N2B C10B C9B 121.8(7) 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
Ni1 N2B . 2.060(5) y
Ni1 N1B . 2.076(5) y
Ni1 N1A . 2.078(6) y
Ni1 N2A . 2.095(6) y
Ni1 O1 . 2.125(5) y
Ni1 S1 . 2.465(2) y
S1 S2 . 2.024(3) y
S2 O3 . 1.456(5) y
S2 O2 . 1.457(5) y
S2 O1 . 1.485(5) y
N1A C1A . 1.338(7) n
N1A C5A . 1.341(7) n
N2A C10A . 1.333(8) n
N2A C6A . 1.352(8) n
C1A C2A . 1.376(9) n
C2A C3A . 1.371(9) n
C3A C4A . 1.373(9) n
C4A C5A . 1.397(8) n
C5A C6A . 1.481(9) n
C6A C7A . 1.388(8) n
C7A C8A . 1.359(9) n
C8A C9A . 1.370(10) n
C9A C10A . 1.383(9) n
N1B C1B . 1.337(7) n
N1B C5B . 1.344(7) n
N2B C10B . 1.332(7) n
N2B C6B . 1.347(7) n
C1B C2B . 1.381(8) n
C2B C3B . 1.367(9) n
C3B C4B . 1.380(9) n
C4B C5B . 1.388(8) n
C5B C6B . 1.470(8) n
C6B C7B . 1.386(8) n
C7B C8B . 1.368(9) n
C8B C9B . 1.370(9) n
C9B C10B . 1.379(8) n
O2WA O2WB . .88(5) n
O1X C1X . 1.425(10) n
