#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2210535.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_2210535
loop_
_publ_author_name
'Liu, Ju-Tao'
'Fan, Sheng-Di'
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 naphthalene-1,5-disulfonate dihydrate
;
_journal_coeditor_code           CI2151
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2507
_journal_page_last               m2508
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ni (C12 H8 N2) (H2 O)4] (C10 H6 O6 S2), 2H2   O'
_chemical_formula_moiety         'C12 H16 N2 Ni O4 2+, C10 H6 O6 S2 2-, 2H2 O'
_chemical_formula_sum            'C22 H26 N2 Ni O12 S2'
_chemical_formula_weight         633.28
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline-\k^2^N,N')nickel(II)
naphthalene-1,5-disulfonate dihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 124.576(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.562(3)
_cell_length_b                   12.4311(19)
_cell_length_c                   12.5373(18)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3028
_cell_measurement_theta_min      3.2747
_cell_volume                     2638.6(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7257
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0357
_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/[\s^2^(Fo^2^)+(0.0502P)^2^+1.2664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2167
_reflns_number_total             2677
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    ci2151.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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.

'_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 (6
times).

'_geom_angle_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 (7
times).

'_geom_hbond_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 (7
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210535
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_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 0.5000 0.70910(3) 0.2500 0.02919(15) Uani d S 1
S S1 0.78658(4) 0.52225(4) 0.53488(6) 0.03206(17) Uani d . 1
N N1 0.53889(11) 0.58109(15) 0.37819(18) 0.0284(4) Uani d . 1
C C1 0.58062(15) 0.5823(2) 0.5073(2) 0.0398(6) Uani d . 1
H H1A 0.5934 0.6482 0.5497 0.048 Uiso calc R 1
C C2 0.60588(16) 0.4878(3) 0.5813(3) 0.0507(8) Uani d . 1
H H2A 0.6353 0.4918 0.6712 0.061 Uiso calc R 1
C C3 0.58759(17) 0.3913(3) 0.5224(3) 0.0497(7) Uani d . 1
H H3A 0.6034 0.3285 0.5713 0.060 Uiso calc . 1
C C4 0.5212(2) 0.2874(2) 0.3150(3) 0.0608(9) Uani d . 1
H H4A 0.5358 0.2223 0.3593 0.073 Uiso calc R 1
C C5 0.54443(15) 0.3860(2) 0.3866(3) 0.0408(6) Uani d . 1
C C6 0.52159(13) 0.48456(18) 0.3191(2) 0.0288(5) Uani d . 1
C C7 0.77596(13) 0.38808(17) 0.5728(2) 0.0288(5) Uani d . 1
C C8 0.78637(14) 0.37008(19) 0.6895(2) 0.0346(5) Uani d . 1
H H8A 0.8006 0.4266 0.7474 0.042 Uiso calc R 1
C C9 0.77563(15) 0.26613(19) 0.7220(2) 0.0367(6) Uani d . 1
H H9A 0.7824 0.2545 0.8010 0.044 Uiso calc R 1
C C10 0.74449(14) 0.31683(19) 0.3610(2) 0.0325(5) Uani d . 1
H H10A 0.7515 0.3848 0.3381 0.039 Uiso calc R 1
C C11 0.75524(13) 0.30251(16) 0.4827(2) 0.0275(5) Uani d . 1
O O1 0.80171(12) 0.58955(13) 0.64160(19) 0.0442(5) Uani d . 1
O O1W 0.61282(10) 0.71732(13) 0.28818(18) 0.0344(4) Uani d D 1
H H1WA 0.6418(13) 0.6630(15) 0.325(2) 0.041 Uiso d D 1
H H1WB 0.6376(15) 0.7760(13) 0.309(3) 0.041 Uiso d D 1
O O2 0.71284(12) 0.54841(14) 0.41342(19) 0.0498(5) Uani d . 1
O O2W 0.53510(12) 0.81917(17) 0.3953(2) 0.0578(6) Uani d D 1
H H2WB 0.5042(16) 0.846(3) 0.412(3) 0.069 Uiso d D 1
H H2WA 0.5673(16) 0.8709(19) 0.416(3) 0.069 Uiso d D 1
O O3 0.85322(12) 0.52107(15) 0.5239(2) 0.0530(5) Uani d . 1
O O3W 0.42608(19) 0.9130(2) 0.4190(3) 0.1019(10) Uani d D 1
H H3WA 0.3969(2) 0.8641(4) 0.3689(4) 0.121 Uiso d D 1
H H3WB 0.4095(2) 0.9381(3) 0.4631(4) 0.121 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 0.0283(2) 0.0227(2) 0.0371(3) 0.000 0.0188(2) 0.000
S1 0.0368(3) 0.0199(3) 0.0410(4) -0.0036(2) 0.0229(3) -0.0029(2)
N1 0.0257(10) 0.0345(11) 0.0249(10) -0.0036(8) 0.0142(9) -0.0024(8)
C1 0.0319(13) 0.0560(16) 0.0286(13) -0.0071(11) 0.0155(11) -0.0047(12)
C2 0.0320(14) 0.087(2) 0.0267(14) 0.0016(14) 0.0127(12) 0.0150(14)
C3 0.0417(15) 0.0606(19) 0.0491(18) 0.0137(13) 0.0271(14) 0.0280(15)
C4 0.079(2) 0.0283(15) 0.085(2) 0.0091(13) 0.052(2) 0.0126(13)
C5 0.0396(14) 0.0389(14) 0.0487(16) 0.0062(11) 0.0280(13) 0.0135(12)
C6 0.0279(12) 0.0291(12) 0.0318(12) 0.0009(9) 0.0184(11) 0.0026(9)
C7 0.0255(11) 0.0224(11) 0.0353(13) 0.0001(8) 0.0154(10) 0.0004(9)
C8 0.0385(13) 0.0283(12) 0.0330(13) -0.0008(10) 0.0179(11) -0.0040(10)
C9 0.0436(15) 0.0344(13) 0.0304(14) 0.0019(10) 0.0200(12) 0.0034(10)
C10 0.0353(13) 0.0258(11) 0.0344(13) 0.0018(9) 0.0186(11) 0.0041(10)
C11 0.0227(11) 0.0223(11) 0.0313(12) 0.0010(8) 0.0116(10) 0.0008(9)
O1 0.0596(12) 0.0260(9) 0.0515(12) -0.0086(8) 0.0343(10) -0.0102(8)
O1W 0.0306(9) 0.0241(9) 0.0479(11) 0.0002(6) 0.0219(9) 0.0011(7)
O2 0.0581(12) 0.0264(9) 0.0483(12) 0.0094(8) 0.0203(10) 0.0075(8)
O2W 0.0489(13) 0.0464(12) 0.0940(17) -0.0199(9) 0.0501(13) -0.0358(11)
O3 0.0569(13) 0.0406(11) 0.0821(16) -0.0187(9) 0.0517(13) -0.0181(10)
O3W 0.104(2) 0.104(2) 0.130(3) 0.0157(18) 0.086(2) -0.0268(19)
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
O1W Ni1 O1W . 2_655 174.40(9) yes
O2W Ni1 O1W . . 88.78(7) yes
O2W Ni1 O1W 2_655 . 87.49(7) ?
O2W Ni1 O2W . 2_655 96.48(15) yes
O2W Ni1 N1 . 2_655 170.34(8) yes
O2W Ni1 N1 . . 92.11(9) yes
N1 Ni1 N1 2_655 . 79.69(10) yes
N1 Ni1 O1W 2_655 . 96.02(7) ?
N1 Ni1 O1W . . 88.29(7) yes
O2W Ni1 N1 2_655 2_655 92.11(9) ?
O2W Ni1 N1 2_655 . 170.34(8) ?
O2W Ni1 O1W . 2_655 87.49(7) y
O2W Ni1 O1W 2_655 2_655 88.78(7) ?
N1 Ni1 O1W 2_655 2_655 88.29(7) ?
N1 Ni1 O1W . 2_655 96.02(7) y
O2 S1 O3 . . 112.53(13) ?
O2 S1 O1 . . 112.80(11) ?
O3 S1 O1 . . 111.84(11) ?
O2 S1 C7 . . 106.07(11) ?
O3 S1 C7 . . 106.30(11) ?
O1 S1 C7 . . 106.73(11) ?
C1 N1 C6 . . 117.7(2) ?
C1 N1 Ni1 . . 129.16(17) ?
C6 N1 Ni1 . . 113.08(15) ?
N1 C1 C2 . . 122.4(3) ?
N1 C1 H1A . . 118.8 ?
C2 C1 H1A . . 118.8 ?
C3 C2 C1 . . 120.1(3) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
C2 C3 C5 . . 119.7(2) ?
C2 C3 H3A . . 120.2 ?
C5 C3 H3A . . 120.2 ?
C4 C4 C5 2_655 . 121.12(16) ?
C4 C4 H4A 2_655 . 119.4 ?
C5 C4 H4A . . 119.4 ?
C3 C5 C6 . . 116.9(2) ?
C3 C5 C4 . . 123.9(2) ?
C6 C5 C4 . . 119.3(3) ?
N1 C6 C5 . . 123.4(2) ?
N1 C6 C6 . 2_655 117.05(12) ?
C5 C6 C6 . 2_655 119.57(15) ?
C8 C7 C11 . . 121.2(2) ?
C8 C7 S1 . . 117.95(17) ?
C11 C7 S1 . . 120.86(17) ?
C7 C8 C9 . . 120.2(2) ?
C7 C8 H8A . . 119.9 ?
C9 C8 H8A . . 119.9 ?
C10 C9 C8 7_656 . 120.4(2) ?
C10 C9 H9A 7_656 . 119.8 ?
C8 C9 H9A . . 119.8 ?
C9 C10 C11 7_656 . 121.6(2) ?
C9 C10 H10A 7_656 . 119.2 ?
C11 C10 H10A . . 119.2 ?
C10 C11 C7 . . 123.3(2) ?
C10 C11 C11 . 7_656 118.7(3) ?
C7 C11 C11 . 7_656 118.0(3) ?
Ni1 O1W H1WA . . 115.9(19) ?
Ni1 O1W H1WB . . 120.6(19) ?
H1WA O1W H1WB . . 114(3) ?
Ni1 O2W H2WB . . 123(2) ?
Ni1 O2W H2WA . . 126(2) ?
H2WB O2W H2WA . . 101(3) ?
H3WA O3W H3WB . . 111.8(3) ?
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 N1 . 2.0728(19) yes
Ni1 O1W . 2.0882(17) yes
Ni1 O2W . 2.054(2) yes
S1 O1 . 1.4540(18) yes
S1 O2 . 1.450(2) yes
S1 O3 . 1.4525(19) yes
Ni1 O2W 2_655 2.054(2) ?
Ni1 N1 2_655 2.0728(19) ?
Ni1 O1W 2_655 2.0882(17) ?
S1 C7 . 1.781(2) ?
N1 C1 . 1.334(3) ?
N1 C6 . 1.348(3) ?
C1 C2 . 1.401(4) ?
C1 H1A . 0.93 ?
C2 C3 . 1.345(4) ?
C2 H2A . 0.93 ?
C3 C5 . 1.406(4) ?
C3 H3A . 0.93 ?
C4 C4 2_655 1.343(7) ?
C4 C5 . 1.431(4) ?
C4 H4A . 0.93 ?
C5 C6 . 1.410(3) ?
C6 C6 2_655 1.430(5) ?
C7 C8 . 1.372(3) ?
C7 C11 . 1.429(3) ?
C8 C9 . 1.410(3) ?
C8 H8A . 0.93 ?
C9 C10 7_656 1.353(3) ?
C9 H9A . 0.93 ?
C10 C9 7_656 1.353(3) ?
C10 C11 . 1.423(3) ?
C10 H10A . 0.93 ?
C11 C11 7_656 1.430(4) ?
O1W H1WA . 0.840(10) ?
O1W H1WB . 0.840(10) ?
O2W H2WB . 0.840(10) ?
O2W H2WA . 0.850(10) ?
O3W H3WA . 0.830(10) ?
O3W H3WB . 0.860(10) ?
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
_geom_hbond_publ_flag
O1W H1WA O2 . 0.840(10) 1.890(10) 2.727(2) 176(3) yes
O1W H1WB O1 7_666 0.840(10) 1.960(10) 2.806(2) 178(3) yes
O2W H2WB O3W . 0.840(10) 1.860(10) 2.688(3) 170(3) yes
O2W H2WA O3 7_666 0.850(10) 1.910(10) 2.758(3) 174(4) yes
O3W H3WA O1 8_465 0.830(10) 2.440(10) 2.922(4) 117.7(3) yes
O3W H3WA O1W 2_655 0.830(10) 2.610(10) 3.308(3) 142.4(4) yes
O3W H3WB O3 3_455 0.860(10) 2.000(10) 2.832(3) 164.7(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 Ni1 N1 C1 2_655 . 177.1(2)
O1W Ni1 N1 C1 . . 80.7(2)
O1W Ni1 N1 C1 2_655 . -95.8(2)
N1 Ni1 N1 C6 2_655 . 0.59(11)
O1W Ni1 N1 C6 . . -95.84(15)
O1W Ni1 N1 C6 2_655 . 87.75(15)
C6 N1 C1 C2 . . -0.4(3)
Ni1 N1 C1 C2 . . -176.80(18)
N1 C1 C2 C3 . . -0.6(4)
C1 C2 C3 C5 . . 1.3(4)
C2 C3 C5 C6 . . -0.9(4)
C2 C3 C5 C4 . . -179.1(3)
C4 C4 C5 C3 2_655 . 178.8(4)
C4 C4 C5 C6 2_655 . 0.6(6)
C1 N1 C6 C5 . . 0.8(3)
Ni1 N1 C6 C5 . . 177.76(18)
C1 N1 C6 C6 . 2_655 -178.6(2)
Ni1 N1 C6 C6 . 2_655 -1.7(3)
C3 C5 C6 N1 . . -0.2(4)
C4 C5 C6 N1 . . 178.2(2)
C3 C5 C6 C6 . 2_655 179.2(3)
C4 C5 C6 C6 . 2_655 -2.4(4)
O2 S1 C7 C8 . . -123.16(19)
O3 S1 C7 C8 . . 116.86(19)
O1 S1 C7 C8 . . -2.7(2)
O2 S1 C7 C11 . . 55.3(2)
O3 S1 C7 C11 . . -64.7(2)
O1 S1 C7 C11 . . 175.77(18)
C11 C7 C8 C9 . . -0.9(4)
S1 C7 C8 C9 . . 177.54(19)
C7 C8 C9 C10 . 7_656 0.4(4)
C9 C10 C11 C7 7_656 . -179.6(2)
C9 C10 C11 C11 7_656 7_656 0.3(4)
C8 C7 C11 C10 . . -179.4(2)
S1 C7 C11 C10 . . 2.2(3)
C8 C7 C11 C11 . 7_656 0.7(4)
S1 C7 C11 C11 . 7_656 -177.7(2)