#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/40/2214010.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_2214010
loop_
_publ_author_name
'Xi-Ping Luo'
'Lei Han'
_publ_section_title
catena-Poly[[diaquanickel(II)]-bis[μ-(4-pyridylsulfanyl)acetato-κ²N:O;κ²O:N]]
_journal_coeditor_code           YA2052
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1745
_journal_page_last               m1745
_journal_paper_doi               10.1107/S1600536807023550
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C7 H6 N O2 S)2 (H2 O)2 ]'
_chemical_formula_moiety         'C14 H16 N2 Ni O6 S2'
_chemical_formula_sum            'C14 H16 N2 Ni O6 S2'
_chemical_formula_weight         431.12
_chemical_name_systematic
;
catena-Poly[[diaquanickel(II)]-bis[μ-(4-pyridylsulfanyl)acetato-
κ²N:O;κ²O:N]]
;
_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                 90.378(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9232(9)
_cell_length_b                   10.6901(10)
_cell_length_c                   8.8887(9)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     847.87(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART CCD Apex II'
_diffrn_measurement_method       'ω 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  0.050
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2425
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.42
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.084
_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)+14.8565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.169
_refine_ls_wR_factor_ref         0.191
_reflns_number_gt                1198
_reflns_number_total             1489
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2052.cif
_cod_data_source_block           a
_cod_depositor_comments
;
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 (3
times).

'_geom_angle_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 (3 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 (3
times).

'_geom_angle_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 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214010
_cod_database_fobs_code          2214010
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_type_symbol
_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
Ni Ni1 0.0000 0.0000 0.0000 0.0233(4) Uani d S 1
S S1 0.5686(2) -0.1649(2) 0.4472(2) 0.0294(6) Uani d . 1
O O1 0.8661(6) -0.0028(6) 0.1907(7) 0.0311(14) Uani d . 1
O O2 0.8051(7) -0.2052(6) 0.2088(7) 0.0315(15) Uani d . 1
O O3 0.0489(7) 0.1845(6) 0.0462(7) 0.0287(14) Uani d D 1
N N1 0.1893(8) -0.0633(7) 0.1246(8) 0.0298(18) Uani d . 1
C C1 0.3188(9) 0.0012(9) 0.1215(9) 0.0271(19) Uani d . 1
H H1 0.3263 0.0683 0.0555 0.033 Uiso calc R 1
C C2 0.4433(10) -0.0276(9) 0.2126(11) 0.033(2) Uani d . 1
H H2 0.5317 0.0179 0.2049 0.040 Uiso calc R 1
C C3 0.4312(9) -0.1255(8) 0.3141(10) 0.0246(19) Uani d . 1
C C4 0.3014(10) -0.1952(9) 0.3123(10) 0.031(2) Uani d . 1
H H4 0.2924 -0.2647 0.3745 0.037 Uiso calc R 1
C C5 0.1847(10) -0.1616(9) 0.2178(10) 0.031(2) Uani d . 1
H H5 0.0980 -0.2100 0.2189 0.037 Uiso calc R 1
C C6 0.7218(10) -0.0638(9) 0.4016(10) 0.030(2) Uani d . 1
H H6A 0.6842 0.0212 0.3952 0.036 Uiso calc R 1
H H6B 0.7939 -0.0665 0.4838 0.036 Uiso calc R 1
C C7 0.8041(9) -0.0940(8) 0.2550(9) 0.0243(19) Uani d . 1
H H3 0.110(7) 0.201(8) -0.025(6) 0.02(2) Uiso d D 1
H H6 0.100(11) 0.202(11) 0.124(8) 0.07(4) Uiso d D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.0199(8) 0.0251(8) 0.0249(8) -0.0015(7) -0.0033(6) -0.0003(7)
S1 0.0232(11) 0.0395(13) 0.0255(11) 0.0049(10) -0.0031(9) 0.0067(10)
O1 0.029(3) 0.032(3) 0.032(3) 0.000(3) 0.000(3) 0.001(3)
O2 0.037(4) 0.030(4) 0.028(3) -0.001(3) 0.003(3) -0.003(3)
O3 0.031(4) 0.031(4) 0.025(3) -0.004(3) -0.003(3) -0.009(3)
N1 0.021(4) 0.033(4) 0.035(4) 0.002(3) 0.000(3) 0.000(3)
C1 0.021(4) 0.031(4) 0.029(5) -0.004(4) -0.005(3) 0.004(4)
C2 0.022(4) 0.035(6) 0.043(5) 0.000(4) -0.001(4) 0.003(4)
C3 0.017(4) 0.026(5) 0.030(5) 0.006(3) -0.002(3) -0.007(4)
C4 0.033(5) 0.027(5) 0.032(5) -0.004(4) 0.005(4) 0.007(4)
C5 0.020(4) 0.034(5) 0.037(5) -0.005(4) 0.001(4) 0.015(4)
C6 0.023(5) 0.034(5) 0.031(5) 0.004(4) 0.000(4) 0.002(4)
C7 0.015(4) 0.033(5) 0.024(4) 0.002(4) -0.009(3) 0.006(4)
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'
Ni Ni 0.3393 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Ni1 O3 . 3 180.0(3) ?
O3 Ni1 O1 . 3_655 91.5(3) y
O3 Ni1 O1 3 3_655 88.5(3) ?
O3 Ni1 O1 . 1_455 88.5(3) ?
O3 Ni1 O1 3 1_455 91.5(3) ?
O1 Ni1 O1 3_655 1_455 180.0(3) ?
O3 Ni1 N1 . 3 88.0(3) y
O3 Ni1 N1 3 3 92.0(3) ?
O1 Ni1 N1 3_655 3 91.7(3) y
O1 Ni1 N1 1_455 3 88.3(3) ?
O3 Ni1 N1 . . 92.0(3) ?
O3 Ni1 N1 3 . 88.0(3) ?
O1 Ni1 N1 3_655 . 88.3(3) ?
O1 Ni1 N1 1_455 . 91.7(3) ?
N1 Ni1 N1 3 . 180.0(6) ?
C3 S1 C6 . . 103.5(4) ?
C7 O1 Ni1 . 1_655 129.6(6) ?
Ni1 O3 O2 . 3_655 90.8(3) ?
Ni1 O3 O2 . 2_655 131.1(3) ?
O2 O3 O2 3_655 2_655 113.9(3) ?
Ni1 O3 H3 . . 101(6) ?
O2 O3 H3 3_655 . 13(6) ?
O2 O3 H3 2_655 . 101(6) ?
Ni1 O3 H6 . . 119(9) ?
O2 O3 H6 3_655 . 115(8) ?
O2 O3 H6 2_655 . 12(8) ?
H3 O3 H6 . . 102(10) ?
C5 N1 C1 . . 116.4(7) ?
C5 N1 Ni1 . . 123.0(6) ?
C1 N1 Ni1 . . 120.4(6) ?
N1 C1 C2 . . 123.5(8) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 118.4(8) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C4 C3 C2 . . 118.0(8) ?
C4 C3 S1 . . 117.6(7) ?
C2 C3 S1 . . 124.4(7) ?
C3 C4 C5 . . 119.8(8) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
N1 C5 C4 . . 123.6(8) ?
N1 C5 H5 . . 118.2 ?
C4 C5 H5 . . 118.2 ?
C7 C6 S1 . . 115.8(7) ?
C7 C6 H6A . . 108.3 ?
S1 C6 H6A . . 108.3 ?
C7 C6 H6B . . 108.3 ?
S1 C6 H6B . . 108.3 ?
H6A C6 H6B . . 107.4 ?
O2 C7 O1 . . 125.4(8) ?
O2 C7 C6 . . 118.7(8) ?
O1 C7 C6 . . 115.9(8) ?
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 O3 3 2.060(6) ?
Ni1 O1 3_655 2.081(6) y
Ni1 O3 . 2.060(6) y
Ni1 O1 1_455 2.081(6) ?
Ni1 N1 3 2.125(7) ?
Ni1 N1 . 2.125(7) y
S1 C3 . 1.749(8) ?
S1 C6 . 1.792(9) ?
O1 C7 . 1.260(10) ?
O1 Ni1 1_655 2.081(6) ?
O2 C7 . 1.258(11) ?
O3 O2 3_655 2.631(9) ?
O3 O2 2_655 2.792(8) ?
O3 H3 . 0.85(2) ?
O3 H6 . 0.85(2) ?
N1 C5 . 1.339(11) ?
N1 C1 . 1.346(11) ?
C1 C2 . 1.404(12) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.386(12) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(12) ?
C4 C5 . 1.382(12) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.535(12) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 3_655 0.85(2) 1.81(3) 2.631(9) 161(8)
O3 H6 O2 2_655 0.85(2) 1.97(4) 2.792(8) 163(12)
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
O3 Ni1 O3 O2 3 3_655 7E1(10)
O1 Ni1 O3 O2 3_655 3_655 6.2(3)
O1 Ni1 O3 O2 1_455 3_655 -173.8(3)
N1 Ni1 O3 O2 3 3_655 -85.5(3)
N1 Ni1 O3 O2 . 3_655 94.5(3)
O3 Ni1 O3 O2 3 2_655 -5E1(10)
O1 Ni1 O3 O2 3_655 2_655 -117.2(4)
O1 Ni1 O3 O2 1_455 2_655 62.8(4)
N1 Ni1 O3 O2 3 2_655 151.2(4)
N1 Ni1 O3 O2 . 2_655 -28.8(4)
O3 Ni1 N1 C5 . . 137.4(7)
O3 Ni1 N1 C5 3 . -42.6(7)
O1 Ni1 N1 C5 3_655 . -131.1(7)
O1 Ni1 N1 C5 1_455 . 48.9(7)
N1 Ni1 N1 C5 3 . -9E1(10)
O3 Ni1 N1 C1 . . -37.5(7)
O3 Ni1 N1 C1 3 . 142.5(7)
O1 Ni1 N1 C1 3_655 . 54.0(7)
O1 Ni1 N1 C1 1_455 . -126.0(7)
N1 Ni1 N1 C1 3 . 9E1(10)
C5 N1 C1 C2 . . -2.0(13)
Ni1 N1 C1 C2 . . 173.2(7)
N1 C1 C2 C3 . . -1.8(14)
C1 C2 C3 C4 . . 4.8(13)
C1 C2 C3 S1 . . -174.0(7)
C6 S1 C3 C4 . . 175.0(7)
C6 S1 C3 C2 . . -6.2(9)
C2 C3 C4 C5 . . -4.1(13)
S1 C3 C4 C5 . . 174.8(7)
C1 N1 C5 C4 . . 2.7(14)
Ni1 N1 C5 C4 . . -172.3(7)
C3 C4 C5 N1 . . 0.3(15)
C3 S1 C6 C7 . . -70.8(7)
Ni1 O1 C7 O2 1_655 . -4.3(12)
Ni1 O1 C7 C6 1_655 . 175.6(5)
S1 C6 C7 O2 . . -27.7(10)
S1 C6 C7 O1 . . 152.4(6)
