#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006997.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_2006997
loop_
_publ_author_name
'Nayak, N. P.'
'Mukherjee, A. K.'
'Mondal, A.'
'Chaudhuri, N. R.'
_publ_section_title
;
 A Polymeric Nickel(II) Thiocyanate Complex of
 <i>N</i>-(2-Aminoethyl)-<i>N</i>-methyl-1,2-ethanediamine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               210
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C7 H15 N5 Ni S2'
_chemical_formula_moiety         'C7 H15 N5 Ni S2'
_chemical_formula_structural     'C7 H15 N5 Ni S2'
_chemical_formula_sum            'C7 H15 N5 Ni S2'
_chemical_formula_weight         292.07
_chemical_melting_point          258
_chemical_name_systematic
;
poly[N-(2-aminoethyl)-N-methyl-1,2-ethanediamine-\k^3^N]-\m-isothiocyanato-
N:S-isothiocyanatonickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.476(3)
_cell_length_b                   6.6490(10)
_cell_length_c                   24.080(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2473.4(8)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4283
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      1.573
_exptl_crystal_density_method    'flotation in benzene-bromoform mixture'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    'H atoms refined with individual U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.065
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+( 0.0806P)^2^+0.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1108
_refine_ls_wR_factor_obs         0.1080
_reflns_number_observed          1944
_reflns_number_total             2160
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    cf1171.cif
_[local]_cod_data_source_block   medien
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
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
Ni 0.0212(2) 0.0273(3) 0.0287(2) 0.00157(12) 0.0049(2) 0.00504(12)
S1 0.0325(5) 0.0419(5) 0.0755(6) 0.0044(3) -0.0065(4) 0.0178(4)
S2 0.0323(4) 0.0321(4) 0.0413(4) 0.0005(3) 0.0151(3) 0.0056(3)
N1 0.0280(12) 0.0430(14) 0.0522(14) 0.0052(11) 0.0033(11) 0.0105(12)
N2 0.0408(15) 0.0381(13) 0.0465(15) -0.0035(11) 0.0161(13) 0.0056(12)
N3 0.0361(13) 0.0285(12) 0.0319(12) 0.0023(10) -0.0008(10) 0.0026(11)
N4 0.0274(12) 0.0335(13) 0.0292(11) -0.0012(9) 0.0052(9) 0.0012(9)
N5 0.0334(14) 0.0332(14) 0.0439(14) -0.0077(11) -0.0030(11) 0.0035(11)
C1 0.0233(13) 0.0329(14) 0.0399(14) -0.0042(12) 0.0037(11) 0.0023(12)
C2 0.0327(15) 0.0255(13) 0.0329(13) -0.0009(10) 0.0076(12) 0.0003(10)
C3 0.0281(14) 0.051(2) 0.043(2) 0.0092(13) -0.0011(12) -0.002(2)
C4 0.0239(14) 0.045(2) 0.045(2) 0.0002(12) 0.0094(13) -0.0008(13)
C5 0.044(2) 0.048(2) 0.037(2) 0.0009(15) 0.0090(14) 0.013(2)
C6 0.047(2) 0.049(2) 0.0348(15) 0.000(2) 0.0055(13) -0.0118(15)
C7 0.049(2) 0.048(2) 0.037(2) -0.005(2) -0.0079(13) -0.0091(15)
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_occupancy
_atom_site_type_symbol
Ni -0.17790(2) -0.20998(5) 0.410520(10) 0.0256(2) Uani d 1 Ni
S1 -0.39446(5) 0.21996(12) 0.32172(4) 0.0503(3) Uani d 1 S
S2 -0.38349(4) -0.36585(11) 0.54661(3) 0.0347(2) Uani d 1 S
N1 -0.2736(2) -0.0482(4) 0.36956(11) 0.0411(6) Uani d 1 N
N2 -0.2533(2) -0.2628(4) 0.47598(12) 0.0413(6) Uani d 1 N
N3 -0.0704(2) -0.3374(4) 0.45345(10) 0.0323(5) Uani d 1 N
N4 -0.0904(2) -0.1978(3) 0.34421(10) 0.0299(5) Uani d 1 N
N5 -0.2192(2) -0.4707(4) 0.36945(11) 0.0371(6) Uani d 1 N
C1 -0.3237(2) 0.0641(4) 0.35002(12) 0.0319(6) Uani d 1 C
C2 -0.3055(2) -0.3077(4) 0.50545(11) 0.0302(6) Uani d 1 C
C3 0.0017(2) -0.3671(5) 0.41728(13) 0.0408(7) Uani d 1 C
C4 -0.0024(2) -0.2095(5) 0.37217(14) 0.0377(7) Uani d 1 C
C5 -0.0981(2) -0.0145(6) 0.31031(14) 0.0429(7) Uani d 1 C
C6 -0.1077(2) -0.3789(5) 0.30853(13) 0.0434(7) Uani d 1 C
C7 -0.1997(2) -0.4454(6) 0.31076(13) 0.0454(8) Uani d 1 C
H1 -0.080(2) -0.439(6) 0.4677(12) 0.029(8) Uiso d 1 H
H2 -0.056(2) -0.260(5) 0.4832(14) 0.026(8) Uiso d 1 H
H3 -0.002(2) -0.505(7) 0.4029(15) 0.058(11) Uiso d 1 H
H4 0.058(2) -0.359(5) 0.4378(14) 0.044(8) Uiso d 1 H
H5 0.038(2) -0.232(4) 0.3472(15) 0.035(8) Uiso d 1 H
H6 0.011(2) -0.084(5) 0.3921(13) 0.042(9) Uiso d 1 H
H7 -0.058(2) -0.013(6) 0.2800(14) 0.048(9) Uiso d 1 H
H8 -0.090(2) 0.083(6) 0.3316(14) 0.036(9) Uiso d 1 H
H9 -0.154(3) -0.004(7) 0.2908(17) 0.066(12) Uiso d 1 H
H10 -0.092(3) -0.353(9) 0.271(2) 0.092(15) Uiso d 1 H
H11 -0.069(2) -0.498(6) 0.3246(14) 0.045(9) Uiso d 1 H
H12 -0.243(3) -0.340(6) 0.2897(16) 0.056(10) Uiso d 1 H
H13 -0.211(2) -0.556(7) 0.2901(16) 0.057(11) Uiso d 1 H
H14 -0.269(3) -0.487(6) 0.3719(14) 0.048(11) Uiso d 1 H
H15 -0.193(2) -0.582(6) 0.3837(15) 0.053(10) Uiso d 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ni N2 . 91.85(11) yes
N1 Ni N5 . 90.93(11) yes
N2 Ni N5 . 92.86(11) yes
N1 Ni N3 . 171.90(11) yes
N2 Ni N3 . 91.33(11) yes
N5 Ni N3 . 96.36(11) yes
N1 Ni N4 . 95.29(10) yes
N2 Ni N4 . 171.49(10) yes
N5 Ni N4 . 82.41(10) yes
N3 Ni N4 . 82.21(9) yes
N1 Ni S2 8_456 88.06(8) yes
N2 Ni S2 8_456 93.19(8) yes
N5 Ni S2 8_456 173.90(7) yes
N3 Ni S2 8_456 84.32(8) yes
N4 Ni S2 8_456 91.69(6) yes
C2 S2 Ni 8_446 100.20(10) yes
C1 N1 Ni . 171.4(3) yes
C2 N2 Ni . 167.6(3) yes
C3 N3 Ni . 111.9(2) no
C3 N3 H1 . 109.(2) no
Ni N3 H1 . 114.(2) no
C3 N3 H2 . 113.(2) no
Ni N3 H2 . 109.(2) no
H1 N3 H2 . 101.(3) no
C5 N4 C4 . 109.7(2) no
C5 N4 C6 . 110.1(3) no
C4 N4 C6 . 110.3(2) no
C5 N4 Ni . 114.1(2) no
C4 N4 Ni . 105.2(2) no
C6 N4 Ni . 107.3(2) no
C7 N5 Ni . 106.6(2) no
C7 N5 H14 . 110.(3) no
Ni N5 H14 . 111.(3) no
C7 N5 H15 . 110.(2) no
Ni N5 H15 . 113.(2) no
H14 N5 H15 . 106.(4) no
N1 C1 S1 . 179.1(3) no
N2 C2 S2 . 177.7(3) no
N3 C3 C4 . 109.4(3) no
N3 C3 H3 . 108.(2) no
C4 C3 H3 . 113.(2) no
N3 C3 H4 . 112.2(19) no
C4 C3 H4 . 109.(2) no
H3 C3 H4 . 106.(3) no
N4 C4 C3 . 111.2(2) no
N4 C4 H5 . 111.(2) no
C3 C4 H5 . 111.(2) no
N4 C4 H6 . 109.6(19) no
C3 C4 H6 . 104.0(19) no
H5 C4 H6 . 110.(3) no
N4 C5 H7 . 113.(2) no
N4 C5 H8 . 108.(2) no
H7 C5 H8 . 112.(3) no
N4 C5 H9 . 112.(3) no
H7 C5 H9 . 103.(3) no
H8 C5 H9 . 110.(4) no
N4 C6 C7 . 110.8(3) no
N4 C6 H10 . 110.(3) no
C7 C6 H10 . 113.(3) no
N4 C6 H11 . 108.4(19) no
C7 C6 H11 . 106.5(18) no
H10 C6 H11 . 108.(3) no
N5 C7 C6 . 108.6(3) no
N5 C7 H12 . 112.(2) no
C6 C7 H12 . 111.(2) no
N5 C7 H13 . 113.(2) no
C6 C7 H13 . 113.(2) no
H12 C7 H13 . 100.(3) no
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
Ni N1 . 2.037(2) yes
Ni N2 . 2.047(3) yes
Ni N5 . 2.078(3) yes
Ni N3 . 2.086(3) yes
Ni N4 . 2.156(2) yes
Ni S2 8_456 2.6621(9) yes
S1 C1 . 1.627(3) yes
S2 C2 . 1.652(3) yes
S2 Ni 8_446 2.6621(9) no
N1 C1 . 1.157(4) yes
N2 C2 . 1.146(4) yes
N3 C3 . 1.468(4) no
N3 H1 . 0.78(3) no
N3 H2 . 0.90(3) no
N4 C5 . 1.468(4) no
N4 C4 . 1.484(4) no
N4 C6 . 1.494(4) no
N5 C7 . 1.472(4) no
N5 H14 . 0.78(4) no
N5 H15 . 0.90(4) no
C3 C4 . 1.508(5) no
C3 H3 . 0.98(4) no
C3 H4 . 0.97(4) no
C4 H5 . 0.91(4) no
C4 H6 . 0.98(3) no
C5 H7 . 0.98(4) no
C5 H8 . 0.83(4) no
C5 H9 . 0.96(4) no
C6 C7 . 1.495(5) no
C6 H10 . 0.96(5) no
C6 H11 . 1.05(4) no
C7 H12 . 1.07(4) no
C7 H13 . 0.90(4) no
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_publ_flag
Ni N3 C3 C4 29.6(3) yes
Ni N4 C4 C3 43.5(3) yes
N3 C3 C4 N4 -49.9(3) yes
Ni N4 C6 C7 28.4(3) yes
Ni N5 C7 C6 49.7(3) yes
N4 C6 C7 N5 -53.0(3) yes