#------------------------------------------------------------------------------
#$Date: 2022-01-07 00:36:30 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022502.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_2022502
loop_
_publ_author_name
'Mason, Helen E.'
'Howard, Judith A. K.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Co(NCS)₂(abpt)₂ and Ni(NCS)₂(abpt)₂ [abpt is
 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]: structural
 characterization of polymorphs A and B
;
_journal_coeditor_code           OC3012
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              777
_journal_page_last               781
_journal_paper_doi               10.1107/S2053229621010251
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co (N C S)2 (C12 H10 N6)2]'
_chemical_formula_moiety         'C26 H20 Co N14 S2'
_chemical_formula_sum            'C26 H20 Co N14 S2'
_chemical_formula_weight         651.61
_chemical_name_systematic
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ²N²,N³]bis(thiocyanato-κN)cobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4978(5)
_cell_length_b                   9.5235(4)
_cell_length_c                   12.7179(5)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.65
_cell_volume                     1368.07(10)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13084
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         2.193
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+0.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2363
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc3012sup1.cif
_cod_data_source_block           Co_B_120K
_cod_database_code               2022502
_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   0.692
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.500000 0.500000 0.500000 0.01662(10) Uani d 1 . .
S S1 0.47702(4) 0.70612(5) 0.14549(4) 0.02147(12) Uani d 1 . .
N N1 0.51090(14) 0.58552(17) 0.35006(12) 0.0226(3) Uani d 1 . .
N N2 0.54062(13) 0.70429(16) 0.57154(11) 0.0184(3) Uani d 1 . .
N N3 0.33257(12) 0.59797(16) 0.48313(11) 0.0185(3) Uani d 1 . .
N N4 0.21930(13) 0.56657(16) 0.43186(12) 0.0190(3) Uani d 1 . .
N N5 0.22659(12) 0.78694(15) 0.48602(11) 0.0164(3) Uani d 1 . .
N N6 0.19418(14) 0.92348(16) 0.51462(14) 0.0212(3) Uani d 1 . .
H H6A 0.1431(18) 0.911(2) 0.5580(16) 0.025 Uiso d 1 . .
H H6B 0.1556(18) 0.963(2) 0.4536(18) 0.025 Uiso d 1 . .
N N7 -0.00410(13) 0.82632(16) 0.35394(12) 0.0207(3) Uani d 1 . .
C C1 0.49638(15) 0.63560(19) 0.26536(14) 0.0180(4) Uani d 1 . .
C C2 0.64830(16) 0.7492(2) 0.61788(14) 0.0215(4) Uani d 1 . .
H H2 0.713997 0.688352 0.619097 0.026 Uiso calc 1 . .
C C3 0.66794(16) 0.8809(2) 0.66415(14) 0.0232(4) Uani d 1 . .
H H3 0.745571 0.909506 0.696411 0.028 Uiso calc 1 . .
C C4 0.57273(16) 0.9697(2) 0.66257(15) 0.0234(4) Uani d 1 . .
H H4 0.583973 1.059817 0.694983 0.028 Uiso calc 1 . .
C C5 0.46048(16) 0.9265(2) 0.61328(14) 0.0204(4) Uani d 1 . .
H H5 0.394057 0.986769 0.609838 0.024 Uiso calc 1 . .
C C6 0.44783(15) 0.79323(19) 0.56929(13) 0.0175(4) Uani d 1 . .
C C7 0.33619(15) 0.72999(19) 0.51515(13) 0.0167(4) Uani d 1 . .
C C8 0.15649(15) 0.68144(19) 0.43460(14) 0.0175(4) Uani d 1 . .
C C9 0.02990(15) 0.69740(18) 0.38880(14) 0.0171(4) Uani d 1 . .
C C10 -0.11930(16) 0.8441(2) 0.31474(15) 0.0242(4) Uani d 1 . .
H H10 -0.144940 0.934109 0.287596 0.029 Uiso calc 1 . .
C C11 -0.20318(16) 0.7402(2) 0.31123(15) 0.0255(4) Uani d 1 . .
H H11 -0.284590 0.759252 0.285291 0.031 Uiso calc 1 . .
C C12 -0.16601(17) 0.6076(2) 0.34634(15) 0.0259(4) Uani d 1 . .
H H12 -0.221505 0.533282 0.344512 0.031 Uiso calc 1 . .
C C13 -0.04681(16) 0.5844(2) 0.38420(14) 0.0221(4) Uani d 1 . .
H H13 -0.018285 0.493504 0.406456 0.027 Uiso calc 1 . .
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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N1 . 3_666 180.0 ?
N1 Co1 N2 . . 89.33(6) ?
N1 Co1 N2 . 3_666 90.67(6) ?
N1 Co1 N2 3_666 . 90.67(6) ?
N1 Co1 N2 3_666 3_666 89.33(6) ?
N1 Co1 N3 . 3_666 93.19(6) ?
N1 Co1 N3 . . 86.81(6) ?
N1 Co1 N3 3_666 . 93.19(6) ?
N1 Co1 N3 3_666 3_666 86.81(6) ?
N2 Co1 N2 . 3_666 180.0 ?
N3 Co1 N2 3_666 3_666 76.49(6) ?
N3 Co1 N2 . 3_666 103.50(6) ?
N3 Co1 N2 3_666 . 103.50(6) ?
N3 Co1 N2 . . 76.50(6) ?
N3 Co1 N3 3_666 . 180.0 ?
C1 N1 Co1 . . 168.40(14) ?
C2 N2 Co1 . . 125.63(12) ?
C2 N2 C6 . . 117.92(16) ?
C6 N2 Co1 . . 116.44(11) ?
N4 N3 Co1 . . 135.69(11) ?
C7 N3 Co1 . . 114.43(11) ?
C7 N3 N4 . . 109.01(14) ?
C8 N4 N3 . . 106.41(14) ?
C7 N5 N6 . . 124.80(15) ?
C7 N5 C8 . . 105.63(14) ?
C8 N5 N6 . . 129.29(14) ?
N5 N6 H6A . . 105.7(14) ?
N5 N6 H6B . . 105.8(13) ?
H6A N6 H6B . . 108.4(19) ?
C10 N7 C9 . . 116.60(16) ?
N1 C1 S1 . . 179.51(17) ?
N2 C2 H2 . . 118.6 ?
N2 C2 C3 . . 122.71(17) ?
C3 C2 H2 . . 118.6 ?
C2 C3 H3 . . 120.6 ?
C4 C3 C2 . . 118.86(17) ?
C4 C3 H3 . . 120.6 ?
C3 C4 H4 . . 120.3 ?
C3 C4 C5 . . 119.49(18) ?
C5 C4 H4 . . 120.3 ?
C4 C5 H5 . . 120.9 ?
C6 C5 C4 . . 118.27(17) ?
C6 C5 H5 . . 120.9 ?
N2 C6 C5 . . 122.73(16) ?
N2 C6 C7 . . 111.63(15) ?
C5 C6 C7 . . 125.64(16) ?
N3 C7 N5 . . 108.79(15) ?
N3 C7 C6 . . 120.67(15) ?
N5 C7 C6 . . 130.51(16) ?
N4 C8 N5 . . 110.16(15) ?
N4 C8 C9 . . 125.67(16) ?
N5 C8 C9 . . 124.16(16) ?
N7 C9 C8 . . 115.60(15) ?
N7 C9 C13 . . 123.64(16) ?
C13 C9 C8 . . 120.76(16) ?
N7 C10 H10 . . 118.0 ?
N7 C10 C11 . . 124.09(18) ?
C11 C10 H10 . . 118.0 ?
C10 C11 H11 . . 120.8 ?
C10 C11 C12 . . 118.33(17) ?
C12 C11 H11 . . 120.8 ?
C11 C12 H12 . . 120.5 ?
C11 C12 C13 . . 119.03(18) ?
C13 C12 H12 . . 120.5 ?
C9 C13 H13 . . 120.9 ?
C12 C13 C9 . . 118.20(18) ?
C12 C13 H13 . . 120.9 ?
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
Co1 N1 . 2.0987(15) ?
Co1 N1 3_666 2.0987(15) ?
Co1 N2 3_666 2.1616(15) ?
Co1 N2 . 2.1616(15) ?
Co1 N3 3_666 2.1137(14) ?
Co1 N3 . 2.1138(14) ?
S1 C1 . 1.6425(18) ?
N1 C1 . 1.161(2) ?
N2 C2 . 1.338(2) ?
N2 C6 . 1.358(2) ?
N3 N4 . 1.376(2) ?
N3 C7 . 1.320(2) ?
N4 C8 . 1.315(2) ?
N5 N6 . 1.419(2) ?
N5 C7 . 1.358(2) ?
N5 C8 . 1.375(2) ?
N6 H6A . 0.89(2) ?
N6 H6B . 0.90(2) ?
N7 C9 . 1.339(2) ?
N7 C10 . 1.336(2) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.385(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.381(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.388(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.383(3) ?
C6 C7 . 1.468(2) ?
C8 C9 . 1.471(2) ?
C9 C13 . 1.386(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.377(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.381(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.383(3) ?
C13 H13 . 0.9500 ?
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
N6 H6A S1 4_576 0.89(2) 2.63(2) 3.4758(17) 159.9(18) yes
N6 H6B N7 . 0.90(2) 2.41(2) 2.914(2) 115.6(16) yes
C5 H5 N6 . 0.95 2.46 3.084(2) 122.9 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 N2 C2 C3 . . . . -178.73(13) ?
Co1 N2 C6 C5 . . . . 179.12(13) ?
Co1 N2 C6 C7 . . . . -1.01(18) ?
Co1 N3 N4 C8 . . . . -168.52(13) ?
Co1 N3 C7 N5 . . . . 171.13(10) ?
Co1 N3 C7 C6 . . . . -6.9(2) ?
N2 C2 C3 C4 . . . . 0.0(3) ?
N2 C6 C7 N3 . . . . 5.3(2) ?
N2 C6 C7 N5 . . . . -172.26(16) ?
N3 N4 C8 N5 . . . . 0.31(19) ?
N3 N4 C8 C9 . . . . 179.70(15) ?
N4 N3 C7 N5 . . . . 0.12(19) ?
N4 N3 C7 C6 . . . . -177.92(14) ?
N4 C8 C9 N7 . . . . -149.33(17) ?
N4 C8 C9 C13 . . . . 31.2(3) ?
N5 C8 C9 N7 . . . . 30.0(2) ?
N5 C8 C9 C13 . . . . -149.47(17) ?
N6 N5 C7 N3 . . . . 174.49(15) ?
N6 N5 C7 C6 . . . . -7.7(3) ?
N6 N5 C8 N4 . . . . -174.33(16) ?
N6 N5 C8 C9 . . . . 6.3(3) ?
N7 C9 C13 C12 . . . . -3.3(3) ?
N7 C10 C11 C12 . . . . -2.7(3) ?
C2 N2 C6 C5 . . . . -0.5(2) ?
C2 N2 C6 C7 . . . . 179.41(15) ?
C2 C3 C4 C5 . . . . -1.1(3) ?
C3 C4 C5 C6 . . . . 1.5(3) ?
C4 C5 C6 N2 . . . . -0.7(3) ?
C4 C5 C6 C7 . . . . 179.48(16) ?
C5 C6 C7 N3 . . . . -174.83(16) ?
C5 C6 C7 N5 . . . . 7.6(3) ?
C6 N2 C2 C3 . . . . 0.8(3) ?
C7 N3 N4 C8 . . . . -0.27(19) ?
C7 N5 C8 N4 . . . . -0.24(19) ?
C7 N5 C8 C9 . . . . -179.64(16) ?
C8 N5 C7 N3 . . . . 0.06(18) ?
C8 N5 C7 C6 . . . . 177.85(17) ?
C8 C9 C13 C12 . . . . 176.13(16) ?
C9 N7 C10 C11 . . . . 1.8(3) ?
C10 N7 C9 C8 . . . . -178.21(15) ?
C10 N7 C9 C13 . . . . 1.2(3) ?
C10 C11 C12 C13 . . . . 0.5(3) ?
C11 C12 C13 C9 . . . . 2.3(3) ?

_cod_database_fobs_code 2022502
