#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102340.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_8102340
loop_
_publ_author_name
'Long Yan'
_publ_section_title
;
 Crystal structure of catena-(bis(m2-4-pyridylthioacetato-
 N,O,O')-monoaqua)nickel(II), Ni(C7H6O2S)2(H2O)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              443
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C14 H14 N2 Ni O5 S2'
_chemical_formula_weight         413.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.672(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0671(18)
_cell_length_b                   5.8110(6)
_cell_length_c                   15.9001(17)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.41
_cell_volume                     1562.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7629
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+0.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2258
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2392.cff
_cod_data_source_block           xb0831
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni1 Ni 0.5000 0.0000 0.0000 0.02312(11) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.0000 0.0000 0.02439(12) Uani 1 2 d S . .
S1 S 0.34656(3) 0.21594(12) 0.23263(4) 0.04172(18) Uani 1 1 d . . .
S2 S 0.82664(3) 0.57501(10) 0.12601(4) 0.03373(16) Uani 1 1 d . . .
N1 N 0.11393(10) 0.0728(3) 0.06442(11) 0.0282(4) Uani 1 1 d . . .
N2 N 0.59984(10) 0.1843(3) 0.04206(11) 0.0269(4) Uani 1 1 d . . .
O1 O 0.43386(9) 0.1623(3) 0.08500(9) 0.0316(4) Uani 1 1 d . . .
O2 O 0.49952(8) -0.1543(3) 0.12287(9) 0.0293(3) Uani 1 1 d . . .
O3 O 0.94923(8) 0.2306(3) 0.07887(9) 0.0311(4) Uani 1 1 d . . .
O4 O 0.93955(10) 0.0056(3) 0.19140(10) 0.0402(4) Uani 1 1 d . . .
O5 O 0.99989(9) -0.2739(3) 0.08385(10) 0.0326(4) Uani 1 1 d D . .
C1 C 0.45245(12) 0.0027(4) 0.13739(13) 0.0265(5) Uani 1 1 d . . .
C2 C 0.41610(13) -0.0070(4) 0.21943(14) 0.0349(6) Uani 1 1 d . . .
H2A H 0.4584 -0.0001 0.2666 0.042 Uiso 1 1 calc R . .
H2B H 0.3899 -0.1543 0.2223 0.042 Uiso 1 1 calc R . .
C3 C 0.26107(13) 0.1483(4) 0.16359(13) 0.0303(5) Uani 1 1 d . . .
C4 C 0.24620(13) -0.0498(4) 0.11573(14) 0.0331(5) Uani 1 1 d . . .
H4 H 0.2852 -0.1614 0.1154 0.040 Uiso 1 1 calc R . .
C5 C 0.17305(13) -0.0803(4) 0.06856(14) 0.0319(5) Uani 1 1 d . . .
H5A H 0.1642 -0.2159 0.0376 0.038 Uiso 1 1 calc R . .
C6 C 0.12970(13) 0.2663(4) 0.10959(15) 0.0361(6) Uani 1 1 d . . .
H6 H 0.0904 0.3780 0.1073 0.043 Uiso 1 1 calc R . .
C7 C 0.20047(14) 0.3088(4) 0.15892(15) 0.0389(6) Uani 1 1 d . . .
H7 H 0.2078 0.4456 0.1893 0.047 Uiso 1 1 calc R . .
C8 C 0.92864(12) 0.1886(4) 0.15108(14) 0.0275(5) Uani 1 1 d . . .
C9 C 0.88965(12) 0.3850(4) 0.19409(13) 0.0314(5) Uani 1 1 d . . .
H9A H 0.9311 0.4766 0.2257 0.038 Uiso 1 1 calc R . .
H9B H 0.8586 0.3185 0.2348 0.038 Uiso 1 1 calc R . .
C10 C 0.74294(12) 0.4094(4) 0.09382(13) 0.0257(5) Uani 1 1 d . . .
C11 C 0.68430(13) 0.5081(4) 0.03543(14) 0.0310(5) Uani 1 1 d . . .
H11 H 0.6925 0.6517 0.0124 0.037 Uiso 1 1 calc R . .
C12 C 0.61481(13) 0.3939(4) 0.01209(14) 0.0305(5) Uani 1 1 d . . .
H12 H 0.5762 0.4642 -0.0262 0.037 Uiso 1 1 calc R . .
C13 C 0.65713(13) 0.0877(4) 0.09639(14) 0.0307(5) Uani 1 1 d . . .
H13 H 0.6480 -0.0580 0.1173 0.037 Uiso 1 1 calc R . .
C14 C 0.72832(13) 0.1906(4) 0.12305(14) 0.0303(5) Uani 1 1 d . . .
H14 H 0.7664 0.1147 0.1603 0.036 Uiso 1 1 calc R . .
H5C H 0.9825(17) -0.202(5) 0.1246(14) 0.080 Uiso 1 1 d D . .
H5B H 0.9736(16) -0.397(3) 0.074(2) 0.080 Uiso 1 1 d 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'
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'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 N2 179.998(2) 3_655 . ?
N2 Ni1 O1 87.12(6) 3_655 . ?
N2 Ni1 O1 92.88(6) . . ?
N2 Ni1 O1 92.88(6) 3_655 3_655 ?
N2 Ni1 O1 87.12(6) . 3_655 ?
O1 Ni1 O1 179.998(1) . 3_655 ?
N2 Ni1 O2 88.55(6) 3_655 . ?
N2 Ni1 O2 91.45(6) . . ?
O1 Ni1 O2 62.25(6) . . ?
O1 Ni1 O2 117.74(6) 3_655 . ?
N2 Ni1 O2 91.45(6) 3_655 3_655 ?
N2 Ni1 O2 88.55(6) . 3_655 ?
O1 Ni1 O2 117.75(6) . 3_655 ?
O1 Ni1 O2 62.25(6) 3_655 3_655 ?
O2 Ni1 O2 180.0 . 3_655 ?
N2 Ni1 C1 93.80(7) 3_655 3_655 ?
N2 Ni1 C1 86.20(7) . 3_655 ?
O1 Ni1 C1 148.81(6) . 3_655 ?
O1 Ni1 C1 31.19(6) 3_655 3_655 ?
O2 Ni1 C1 148.89(6) . 3_655 ?
O2 Ni1 C1 31.11(6) 3_655 3_655 ?
O5 Ni2 O5 180.00(7) . 3_755 ?
O5 Ni2 O3 85.99(6) . 3_755 ?
O5 Ni2 O3 94.01(6) 3_755 3_755 ?
O5 Ni2 O3 94.01(6) . . ?
O5 Ni2 O3 85.99(6) 3_755 . ?
O3 Ni2 O3 180.0 3_755 . ?
O5 Ni2 N1 94.48(7) . 3_655 ?
O5 Ni2 N1 85.52(7) 3_755 3_655 ?
O3 Ni2 N1 90.53(6) 3_755 3_655 ?
O3 Ni2 N1 89.47(6) . 3_655 ?
O5 Ni2 N1 85.52(7) . 1_655 ?
O5 Ni2 N1 94.48(7) 3_755 1_655 ?
O3 Ni2 N1 89.47(6) 3_755 1_655 ?
O3 Ni2 N1 90.53(6) . 1_655 ?
N1 Ni2 N1 180.0 3_655 1_655 ?
C3 S1 C2 105.95(11) . . ?
C10 S2 C9 103.80(11) . . ?
C5 N1 C6 115.72(19) . . ?
C5 N1 Ni2 121.89(15) . 1_455 ?
C6 N1 Ni2 122.15(15) . 1_455 ?
C13 N2 C12 116.85(18) . . ?
C13 N2 Ni1 119.70(14) . . ?
C12 N2 Ni1 123.18(15) . . ?
C1 O1 Ni1 89.16(12) . . ?
C1 O2 Ni1 86.80(12) . . ?
C8 O3 Ni2 127.16(14) . . ?
Ni2 O5 H5C 98(2) . . ?
Ni2 O5 H5B 126(2) . . ?
H5C O5 H5B 109(3) . . ?
O2 C1 O1 121.60(19) . . ?
O2 C1 C2 118.38(19) . . ?
O1 C1 C2 120.00(19) . . ?
C1 C2 S1 115.33(16) . . ?
C1 C2 H2A 108.4 . . ?
S1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
S1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C7 116.7(2) . . ?
C4 C3 S1 127.43(18) . . ?
C7 C3 S1 115.85(17) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 124.2(2) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N1 C6 C7 123.7(2) . . ?
N1 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C3 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C3 C7 H7 119.9 . . ?
O4 C8 O3 126.2(2) . . ?
O4 C8 C9 116.89(19) . . ?
O3 C8 C9 116.83(19) . . ?
C8 C9 S2 116.75(15) . . ?
C8 C9 H9A 108.1 . . ?
S2 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
S2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C14 C10 C11 117.05(19) . . ?
C14 C10 S2 125.80(17) . . ?
C11 C10 S2 117.12(16) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N2 C13 C14 123.9(2) . . ?
N2 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C10 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C10 C14 H14 120.4 . . ?
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
Ni1 N2 2.0478(17) 3_655 ?
Ni1 N2 2.0479(17) . ?
Ni1 O1 2.0971(14) . ?
Ni1 O1 2.0971(14) 3_655 ?
Ni1 O2 2.1506(14) . ?
Ni1 O2 2.1507(14) 3_655 ?
Ni1 C1 2.430(2) 3_655 ?
Ni2 O5 2.0762(15) . ?
Ni2 O5 2.0763(15) 3_755 ?
Ni2 O3 2.0997(14) 3_755 ?
Ni2 O3 2.0997(14) . ?
Ni2 N1 2.1157(17) 3_655 ?
Ni2 N1 2.1158(17) 1_655 ?
S1 C3 1.750(2) . ?
S1 C2 1.788(2) . ?
S2 C10 1.742(2) . ?
S2 C9 1.799(2) . ?
N1 C5 1.340(3) . ?
N1 C6 1.342(3) . ?
N1 Ni2 2.1158(17) 1_455 ?
N2 C13 1.339(3) . ?
N2 C12 1.345(3) . ?
O1 C1 1.259(2) . ?
O2 C1 1.257(2) . ?
O3 C8 1.268(2) . ?
O4 C8 1.243(3) . ?
O5 H5C 0.857(10) . ?
O5 H5B 0.849(10) . ?
C1 C2 1.518(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.385(3) . ?
C3 C7 1.387(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.528(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.388(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.366(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
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
N2 Ni1 N2 C13 -110(5) 3_655 . . . ?
O1 Ni1 N2 C13 100.46(16) . . . . ?
O1 Ni1 N2 C13 -79.54(16) 3_655 . . . ?
O2 Ni1 N2 C13 38.17(16) . . . . ?
O2 Ni1 N2 C13 -141.82(16) 3_655 . . . ?
C1 Ni1 N2 C13 -110.77(16) 3_655 . . . ?
N2 Ni1 N2 C12 63(5) 3_655 . . . ?
O1 Ni1 N2 C12 -85.72(17) . . . . ?
O1 Ni1 N2 C12 94.28(17) 3_655 . . . ?
O2 Ni1 N2 C12 -148.01(17) . . . . ?
O2 Ni1 N2 C12 31.99(17) 3_655 . . . ?
C1 Ni1 N2 C12 63.04(17) 3_655 . . . ?
N2 Ni1 O1 C1 87.43(13) 3_655 . . . ?
N2 Ni1 O1 C1 -92.57(13) . . . . ?
O1 Ni1 O1 C1 -68(2) 3_655 . . . ?
O2 Ni1 O1 C1 -2.45(11) . . . . ?
O2 Ni1 O1 C1 177.55(11) 3_655 . . . ?
C1 Ni1 O1 C1 180.0 3_655 . . . ?
N2 Ni1 O2 C1 -85.05(12) 3_655 . . . ?
N2 Ni1 O2 C1 94.95(12) . . . . ?
O1 Ni1 O2 C1 2.45(11) . . . . ?
O1 Ni1 O2 C1 -177.55(11) 3_655 . . . ?
O2 Ni1 O2 C1 136.2(13) 3_655 . . . ?
C1 Ni1 O2 C1 180.0 3_655 . . . ?
O5 Ni2 O3 C8 -0.31(17) . . . . ?
O5 Ni2 O3 C8 179.69(17) 3_755 . . . ?
O3 Ni2 O3 C8 -103(8) 3_755 . . . ?
N1 Ni2 O3 C8 94.14(17) 3_655 . . . ?
N1 Ni2 O3 C8 -85.86(17) 1_655 . . . ?
Ni1 O2 C1 O1 -4.3(2) . . . . ?
Ni1 O2 C1 C2 174.12(17) . . . . ?
Ni1 O1 C1 O2 4.4(2) . . . . ?
Ni1 O1 C1 C2 -174.00(18) . . . . ?
O2 C1 C2 S1 -177.33(16) . . . . ?
O1 C1 C2 S1 1.1(3) . . . . ?
C3 S1 C2 C1 73.55(18) . . . . ?
C2 S1 C3 C4 6.9(2) . . . . ?
C2 S1 C3 C7 -175.61(18) . . . . ?
C7 C3 C4 C5 -1.6(3) . . . . ?
S1 C3 C4 C5 175.90(18) . . . . ?
C6 N1 C5 C4 0.5(3) . . . . ?
Ni2 N1 C5 C4 -174.11(17) 1_455 . . . ?
C3 C4 C5 N1 1.0(4) . . . . ?
C5 N1 C6 C7 -1.3(3) . . . . ?
Ni2 N1 C6 C7 173.26(18) 1_455 . . . ?
N1 C6 C7 C3 0.7(4) . . . . ?
C4 C3 C7 C6 0.8(3) . . . . ?
S1 C3 C7 C6 -176.95(18) . . . . ?
Ni2 O3 C8 O4 5.1(3) . . . . ?
Ni2 O3 C8 C9 -177.48(13) . . . . ?
O4 C8 C9 S2 -147.05(17) . . . . ?
O3 C8 C9 S2 35.3(2) . . . . ?
C10 S2 C9 C8 72.38(17) . . . . ?
C9 S2 C10 C14 5.8(2) . . . . ?
C9 S2 C10 C11 -176.30(16) . . . . ?
C14 C10 C11 C12 2.7(3) . . . . ?
S2 C10 C11 C12 -175.41(17) . . . . ?
C13 N2 C12 C11 -0.6(3) . . . . ?
Ni1 N2 C12 C11 -174.60(16) . . . . ?
C10 C11 C12 N2 -1.1(3) . . . . ?
C12 N2 C13 C14 0.7(3) . . . . ?
Ni1 N2 C13 C14 174.92(17) . . . . ?
N2 C13 C14 C10 0.9(3) . . . . ?
C11 C10 C14 C13 -2.6(3) . . . . ?
S2 C10 C14 C13 175.32(16) . . . . ?
