#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011995.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_7011995
loop_
_publ_author_name
'Vujovic, Dejana'
'Raubenheimer, Helgard G.'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 New self-assembled one-dimensional nickel coordination polymers and
 hydrogen-bonded networks
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              631
_journal_paper_doi               10.1039/b206638f
_journal_year                    2003
_chemical_formula_moiety         Ni(NCS)2(C6H7N2)2
_chemical_formula_sum            'C16 H12 N6 Ni S2'
_chemical_formula_weight         411.15
_chemical_melting_point          'DSC onset temperature = 257.2oC'
_chemical_name_common            none
_chemical_name_systematic
; 
catena-(bis(4-aminobenzonitrile-N)-bis(?2-thiocyanato-N,S)) nickel(II) 
;
_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                 100.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5903(2)
_cell_length_b                   24.6665(11)
_cell_length_c                   12.7539(5)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.30
_cell_volume                     1729.42(12)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED, a graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6633
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Rectangular plates'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+1.9774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2372
_reflns_number_total             3885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206638f.txt
_cod_data_source_block           COMPOUND_1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011995
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 0.57188(8) -0.062043(19) 0.21944(3) 0.02410(14) Uani 1 1 d . . .
S1C S 0.40413(15) -0.06283(5) 0.39062(7) 0.0338(2) Uani 1 1 d . . .
S1D S 0.73454(15) -0.05944(4) 0.05032(7) 0.0304(2) Uani 1 1 d . . .
N7A N 0.5498(6) 0.02499(13) 0.2202(3) 0.0312(7) Uani 1 1 d . . .
N9A N 1.5241(7) 0.18880(16) 0.3680(3) 0.0573(10) Uani 1 1 d . . .
N7B N 0.5428(6) -0.14863(13) 0.2100(3) 0.0303(8) Uani 1 1 d . . .
N9B N 1.4308(8) -0.30871(16) 0.4795(3) 0.0659(12) Uani 1 1 d . . .
N1C N 0.9012(5) -0.06379(12) 0.3121(2) 0.0242(6) Uani 1 1 d . . .
N1D N 0.2368(5) -0.06122(13) 0.1278(2) 0.0270(7) Uani 1 1 d . . .
C1A C 0.7596(6) 0.05820(15) 0.2504(3) 0.0280(8) Uani 1 1 d . . .
C2A C 0.8562(7) 0.06545(16) 0.3572(3) 0.0357(9) Uani 1 1 d . . .
H2A H 0.7854 0.0482 0.4088 0.043 Uiso 1 1 calc R . .
C3A C 1.0568(7) 0.09806(16) 0.3875(3) 0.0376(10) Uani 1 1 d . . .
H3A H 1.1208 0.1028 0.4594 0.045 Uiso 1 1 calc R . .
C4A C 1.1639(7) 0.12388(15) 0.3111(3) 0.0327(9) Uani 1 1 d . . .
C5A C 1.0699(7) 0.11529(15) 0.2038(3) 0.0355(9) Uani 1 1 d . . .
H5A H 1.1424 0.1317 0.1519 0.043 Uiso 1 1 calc R . .
C6A C 0.8681(7) 0.08227(15) 0.1739(3) 0.0323(9) Uani 1 1 d . . .
H6A H 0.8063 0.0764 0.1020 0.039 Uiso 1 1 calc R . .
C8A C 1.3662(8) 0.15965(17) 0.3425(3) 0.0401(10) Uani 1 1 d . . .
C1B C 0.7316(7) -0.18208(14) 0.2657(3) 0.0290(8) Uani 1 1 d . . .
C2B C 0.9100(7) -0.20241(14) 0.2140(3) 0.0305(9) Uani 1 1 d . . .
H2B H 0.9066 -0.1940 0.1427 0.037 Uiso 1 1 calc R . .
C3B C 1.0927(7) -0.23501(15) 0.2678(3) 0.0357(9) Uani 1 1 d . . .
H3B H 1.2093 -0.2496 0.2323 0.043 Uiso 1 1 calc R . .
C4B C 1.1013(7) -0.24594(15) 0.3754(3) 0.0382(10) Uani 1 1 d . . .
C5B C 0.9251(8) -0.22449(17) 0.4276(3) 0.0420(10) Uani 1 1 d . . .
H5B H 0.9320 -0.2314 0.4997 0.050 Uiso 1 1 calc R . .
C6B C 0.7415(8) -0.19320(16) 0.3730(3) 0.0378(10) Uani 1 1 d . . .
H6B H 0.6228 -0.1793 0.4081 0.045 Uiso 1 1 calc R . .
C8B C 1.2884(9) -0.28104(17) 0.4324(4) 0.0484(11) Uani 1 1 d . . .
C1C C 1.1081(6) -0.06366(14) 0.3447(3) 0.0229(7) Uani 1 1 d . . .
C1D C 0.0301(6) -0.05994(14) 0.0954(3) 0.0232(7) Uani 1 1 d . . .
H7A1 H 0.477(7) 0.0341(16) 0.154(3) 0.040(12) Uiso 1 1 d . . .
H7A2 H 0.457(8) 0.0289(18) 0.266(3) 0.053(14) Uiso 1 1 d . . .
H7B1 H 0.411(8) -0.1535(16) 0.232(3) 0.045(13) Uiso 1 1 d . . .
H7B2 H 0.531(7) -0.1560(16) 0.140(3) 0.044(12) Uiso 1 1 d . . .
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'
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'
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
N1C Ni1 N1D 178.93(12) . . ?
N1C Ni1 N7B 93.67(12) . . ?
N1D Ni1 N7B 85.68(12) . . ?
N1C Ni1 N7A 93.80(12) . . ?
N1D Ni1 N7A 86.82(13) . . ?
N7B Ni1 N7A 172.32(12) . . ?
N1C Ni1 S1D 94.04(8) . . ?
N1D Ni1 S1D 86.81(8) . . ?
N7B Ni1 S1D 90.76(11) . . ?
N7A Ni1 S1D 90.50(11) . . ?
N1C Ni1 S1C 86.31(8) . . ?
N1D Ni1 S1C 92.84(8) . . ?
N7B Ni1 S1C 90.25(11) . . ?
N7A Ni1 S1C 88.45(11) . . ?
S1D Ni1 S1C 178.91(4) . . ?
C1C S1C Ni1 101.47(11) 1_455 . ?
C1D S1D Ni1 101.46(11) 1_655 . ?
C1A N7A Ni1 122.0(2) . . ?
C1B N7B Ni1 120.5(2) . . ?
C1C N1C Ni1 165.1(3) . . ?
C1D N1D Ni1 165.9(3) . . ?
C6A C1A C2A 120.0(4) . . ?
C6A C1A N7A 120.3(3) . . ?
C2A C1A N7A 119.7(3) . . ?
C3A C2A C1A 120.2(4) . . ?
C2A C3A C4A 120.3(4) . . ?
C3A C4A C5A 119.1(4) . . ?
C3A C4A C8A 120.4(4) . . ?
C5A C4A C8A 120.5(4) . . ?
C6A C5A C4A 120.3(4) . . ?
C1A C6A C5A 120.0(4) . . ?
N9A C8A C4A 178.7(5) . . ?
C2B C1B C6B 119.6(4) . . ?
C2B C1B N7B 120.3(3) . . ?
C6B C1B N7B 120.0(4) . . ?
C3B C2B C1B 120.4(3) . . ?
C2B C3B C4B 119.5(4) . . ?
C5B C4B C3B 119.9(4) . . ?
C5B C4B C8B 119.9(4) . . ?
C3B C4B C8B 120.2(4) . . ?
C6B C5B C4B 120.2(4) . . ?
C5B C6B C1B 120.3(4) . . ?
N9B C8B C4B 177.8(5) . . ?
N1C C1C S1C 179.4(4) . 1_655 ?
N1D C1D S1D 178.7(4) . 1_455 ?
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 N1C 1.999(3) . ?
Ni1 N1D 2.020(3) . ?
Ni1 N7B 2.144(3) . ?
Ni1 N7A 2.151(3) . ?
Ni1 S1D 2.4891(10) . ?
Ni1 S1C 2.5278(10) . ?
S1C C1C 1.652(3) 1_455 ?
S1D C1D 1.648(3) 1_655 ?
N7A C1A 1.425(5) . ?
N9A C8A 1.139(5) . ?
N7B C1B 1.423(5) . ?
N9B C8B 1.135(5) . ?
N1C C1C 1.155(4) . ?
N1D C1D 1.155(4) . ?
C1A C6A 1.374(5) . ?
C1A C2A 1.383(5) . ?
C2A C3A 1.377(5) . ?
C3A C4A 1.388(5) . ?
C4A C5A 1.389(5) . ?
C4A C8A 1.433(6) . ?
C5A C6A 1.387(5) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.387(5) . ?
C2B C3B 1.380(5) . ?
C3B C4B 1.392(5) . ?
C4B C5B 1.389(6) . ?
C4B C8B 1.448(6) . ?
C5B C6B 1.369(5) . ?
C1C S1C 1.652(3) 1_655 ?
C1D S1D 1.648(3) 1_455 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7A H7A1 S1D 0.90(4) 2.73(4) 3.628(4) 178.12 .
