#------------------------------------------------------------------------------
#$Date: 2023-01-13 10:47:28 +0200 (Fri, 13 Jan 2023) $
#$Revision: 280330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/64/8106464.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_8106464
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 Crystal structure of cis-bis(2,2′-bipyridine-κ2
 N,N′)bis(thiocyanato-\kN)nickel(II), C22H16N6NiS2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              151
_journal_page_last               152
_journal_paper_doi               10.1515/ncrs-2016-0204
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C22 H16 N6 Ni S2'
_chemical_formula_sum            'C22 H16 N6 Ni S2'
_chemical_formula_weight         487.24
_chemical_name_systematic
;
cis-Bis(2,2'-bipyridine-κ²N,N')bis(thiocyanato-κN)nickel(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.484(3)
_cell_angle_beta                 98.965(3)
_cell_angle_gamma                113.003(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2925(4)
_cell_length_b                   8.9214(5)
_cell_length_c                   17.7808(9)
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.33
_cell_volume                     1048.75(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.393
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0138P)²+0.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3401
_reflns_number_total             5245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0204_suppl.cif
_cod_data_source_block           Ni(NCS)2(bipy)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8106464
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23982(5) 1.02386(4) 0.24834(2) 0.02359(10) Uani 1 1 d . . . . .
S1 S 0.76298(13) 1.41390(10) 0.12972(5) 0.0457(2) Uani 1 1 d . . . . .
S2 S 0.59215(13) 1.24379(12) 0.48134(5) 0.0515(3) Uani 1 1 d . . . . .
N1 N 0.2877(3) 0.8421(3) 0.19192(12) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.0222(3) 0.9702(3) 0.14926(12) 0.0250(5) Uani 1 1 d . . . . .
N3 N 0.0206(3) 0.8678(3) 0.30687(12) 0.0246(5) Uani 1 1 d . . . . .
N4 N 0.1586(3) 1.1878(3) 0.30336(12) 0.0265(5) Uani 1 1 d . . . . .
N5 N 0.4464(4) 1.1986(3) 0.19470(14) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.4582(4) 1.0539(3) 0.34314(14) 0.0352(6) Uani 1 1 d . . . . .
C1 C 0.4311(4) 0.7878(4) 0.21669(17) 0.0329(7) Uani 1 1 d . . . . .
H1 H 0.5085 0.8255 0.2657 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4702(5) 0.6782(4) 0.17319(19) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.5708 0.6406 0.1924 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3588(5) 0.6258(4) 0.10148(19) 0.0386(8) Uani 1 1 d . . . . .
H3 H 0.3836 0.5524 0.0704 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2101(5) 0.6809(3) 0.07506(17) 0.0342(7) Uani 1 1 d . . . . .
H4 H 0.1332 0.6460 0.0258 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1756(4) 0.7882(3) 0.12198(15) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.0183(4) 0.8536(3) 0.10007(15) 0.0249(6) Uani 1 1 d . . . . .
C7 C -0.1243(4) 0.8011(3) 0.03327(16) 0.0328(7) Uani 1 1 d . . . . .
H7 H -0.1264 0.7186 -0.0005 0.039 Uiso 1 1 calc R U . . .
C8 C -0.2625(5) 0.8715(4) 0.01733(17) 0.0390(8) Uani 1 1 d . . . . .
H8 H -0.3606 0.8370 -0.0273 0.047 Uiso 1 1 calc R U . . .
C9 C -0.2555(4) 0.9929(4) 0.06738(18) 0.0368(8) Uani 1 1 d . . . . .
H9 H -0.3465 1.0442 0.0572 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1117(4) 1.0373(4) 0.13284(16) 0.0312(7) Uani 1 1 d . . . . .
H10 H -0.1081 1.1189 0.1675 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0533(4) 0.7047(4) 0.30229(16) 0.0310(7) Uani 1 1 d . . . . .
H11 H -0.0106 0.6507 0.2675 0.037 Uiso 1 1 calc R U . . .
C12 C -0.1900(4) 0.6123(4) 0.34668(17) 0.0354(7) Uani 1 1 d . . . . .
H12 H -0.2396 0.4977 0.3420 0.043 Uiso 1 1 calc R U . . .
C13 C -0.2518(4) 0.6906(4) 0.39755(18) 0.0376(8) Uani 1 1 d . . . . .
H13 H -0.3428 0.6301 0.4290 0.045 Uiso 1 1 calc R U . . .
C14 C -0.1799(4) 0.8592(4) 0.40253(16) 0.0333(7) Uani 1 1 d . . . . .
H14 H -0.2224 0.9148 0.4366 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0433(4) 0.9448(3) 0.35601(15) 0.0253(6) Uani 1 1 d . . . . .
C16 C 0.0415(4) 1.1244(3) 0.35665(15) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.0078(4) 1.2244(4) 0.40789(17) 0.0336(7) Uani 1 1 d . . . . .
H17 H -0.0742 1.1786 0.4445 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0948(5) 1.3909(4) 0.40488(18) 0.0399(8) Uani 1 1 d . . . . .
H18 H 0.0735 1.4602 0.4395 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2132(5) 1.4547(4) 0.35067(18) 0.0383(8) Uani 1 1 d . . . . .
H19 H 0.2742 1.5681 0.3474 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2405(4) 1.3485(3) 0.30112(17) 0.0332(7) Uani 1 1 d . . . . .
H20 H 0.3214 1.3924 0.2639 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5778(4) 1.2876(3) 0.16840(16) 0.0284(7) Uani 1 1 d . . . . .
C22 C 0.5139(4) 1.1320(4) 0.40129(17) 0.0294(7) Uani 1 1 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'
Ni Ni 0.3393 1.1124 '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
N5 Ni1 N6 91.31(10) . .
N5 Ni1 N4 94.90(9) . .
N6 Ni1 N4 88.14(9) . .
N5 Ni1 N1 90.21(9) . .
N6 Ni1 N1 95.56(10) . .
N4 Ni1 N1 173.63(9) . .
N5 Ni1 N2 90.15(9) . .
N6 Ni1 N2 173.79(10) . .
N4 Ni1 N2 97.75(9) . .
N1 Ni1 N2 78.40(9) . .
N5 Ni1 N3 173.41(10) . .
N6 Ni1 N3 89.37(9) . .
N4 Ni1 N3 78.56(9) . .
N1 Ni1 N3 96.26(9) . .
N2 Ni1 N3 89.87(8) . .
C1 N1 C5 119.1(2) . .
C1 N1 Ni1 124.90(19) . .
C5 N1 Ni1 115.71(18) . .
C10 N2 C6 118.9(2) . .
C10 N2 Ni1 125.96(19) . .
C6 N2 Ni1 115.15(18) . .
C11 N3 C15 118.5(2) . .
C11 N3 Ni1 126.88(19) . .
C15 N3 Ni1 114.52(18) . .
C20 N4 C16 118.5(2) . .
C20 N4 Ni1 125.44(19) . .
C16 N4 Ni1 114.77(18) . .
C21 N5 Ni1 171.6(3) . .
C22 N6 Ni1 135.8(2) . .
N1 C1 C2 122.6(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.1(3) . .
N1 C5 C6 115.1(2) . .
C4 C5 C6 123.8(3) . .
N2 C6 C7 121.2(3) . .
N2 C6 C5 115.3(2) . .
C7 C6 C5 123.5(3) . .
C8 C7 C6 119.1(3) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 118.3(3) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N2 C10 C9 123.1(3) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
N3 C11 C12 122.6(3) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 C11 118.8(3) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 119.6(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 118.6(3) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
N3 C15 C14 121.8(3) . .
N3 C15 C16 115.4(2) . .
C14 C15 C16 122.9(3) . .
N4 C16 C17 121.1(3) . .
N4 C16 C15 115.4(2) . .
C17 C16 C15 123.5(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 119.1(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 118.5(3) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
N4 C20 C19 123.2(3) . .
N4 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N5 C21 S1 179.2(3) . .
N6 C22 S2 178.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.061(2) .
Ni1 N6 2.067(3) .
Ni1 N4 2.069(2) .
Ni1 N1 2.069(2) .
Ni1 N2 2.091(2) .
Ni1 N3 2.093(2) .
S1 C21 1.637(3) .
S2 C22 1.620(3) .
N1 C1 1.334(3) .
N1 C5 1.346(3) .
N2 C10 1.330(3) .
N2 C6 1.341(3) .
N3 C11 1.336(3) .
N3 C15 1.349(3) .
N4 C20 1.324(3) .
N4 C16 1.353(3) .
N5 C21 1.148(3) .
N6 C22 1.164(3) .
C1 C2 1.382(4) .
C1 H1 0.9400 .
C2 C3 1.369(4) .
C2 H2 0.9400 .
C3 C4 1.378(4) .
C3 H3 0.9400 .
C4 C5 1.385(4) .
C4 H4 0.9400 .
C5 C6 1.482(4) .
C6 C7 1.392(4) .
C7 C8 1.378(4) .
C7 H7 0.9400 .
C8 C9 1.376(4) .
C8 H8 0.9400 .
C9 C10 1.378(4) .
C9 H9 0.9400 .
C10 H10 0.9400 .
C11 C12 1.382(4) .
C11 H11 0.9400 .
C12 C13 1.368(4) .
C12 H12 0.9400 .
C13 C14 1.383(4) .
C13 H13 0.9400 .
C14 C15 1.390(4) .
C14 H14 0.9400 .
C15 C16 1.474(4) .
C16 C17 1.383(4) .
C17 C18 1.374(4) .
C17 H17 0.9400 .
C18 C19 1.372(4) .
C18 H18 0.9400 .
C19 C20 1.379(4) .
C19 H19 0.9400 .
C20 H20 0.9400 .
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
C5 N1 C1 C2 0.2(4) . . . .
Ni1 N1 C1 C2 -173.1(2) . . . .
N1 C1 C2 C3 1.0(4) . . . .
C1 C2 C3 C4 -0.9(4) . . . .
C2 C3 C4 C5 -0.3(4) . . . .
C1 N1 C5 C4 -1.5(4) . . . .
Ni1 N1 C5 C4 172.45(19) . . . .
C1 N1 C5 C6 179.1(2) . . . .
Ni1 N1 C5 C6 -6.9(3) . . . .
C3 C4 C5 N1 1.6(4) . . . .
C3 C4 C5 C6 -179.1(2) . . . .
C10 N2 C6 C7 -0.9(4) . . . .
Ni1 N2 C6 C7 177.37(19) . . . .
C10 N2 C6 C5 178.7(2) . . . .
Ni1 N2 C6 C5 -3.1(3) . . . .
N1 C5 C6 N2 6.6(3) . . . .
C4 C5 C6 N2 -172.7(2) . . . .
N1 C5 C6 C7 -173.9(2) . . . .
C4 C5 C6 C7 6.8(4) . . . .
N2 C6 C7 C8 0.6(4) . . . .
C5 C6 C7 C8 -178.9(2) . . . .
C6 C7 C8 C9 0.5(4) . . . .
C7 C8 C9 C10 -1.3(4) . . . .
C6 N2 C10 C9 0.0(4) . . . .
Ni1 N2 C10 C9 -178.0(2) . . . .
C8 C9 C10 N2 1.0(4) . . . .
C15 N3 C11 C12 -1.0(4) . . . .
Ni1 N3 C11 C12 176.2(2) . . . .
N3 C11 C12 C13 -0.2(5) . . . .
C11 C12 C13 C14 1.2(5) . . . .
C12 C13 C14 C15 -0.9(4) . . . .
C11 N3 C15 C14 1.3(4) . . . .
Ni1 N3 C15 C14 -176.3(2) . . . .
C11 N3 C15 C16 -178.7(2) . . . .
Ni1 N3 C15 C16 3.7(3) . . . .
C13 C14 C15 N3 -0.3(4) . . . .
C13 C14 C15 C16 179.7(3) . . . .
C20 N4 C16 C17 -0.1(4) . . . .
Ni1 N4 C16 C17 167.4(2) . . . .
C20 N4 C16 C15 -179.6(2) . . . .
Ni1 N4 C16 C15 -12.0(3) . . . .
N3 C15 C16 N4 5.5(4) . . . .
C14 C15 C16 N4 -174.5(3) . . . .
N3 C15 C16 C17 -174.0(3) . . . .
C14 C15 C16 C17 6.0(4) . . . .
N4 C16 C17 C18 -0.2(4) . . . .
C15 C16 C17 C18 179.3(3) . . . .
C16 C17 C18 C19 0.3(5) . . . .
C17 C18 C19 C20 -0.1(5) . . . .
C16 N4 C20 C19 0.3(4) . . . .
Ni1 N4 C20 C19 -165.8(2) . . . .
C18 C19 C20 N4 -0.2(5) . . . .
