Synthesis, crystal structure and thermal properties of <i>catena</i>-poly[[bis-(4-methyl-pyridine)-nickel(II)]-di-μ-thio-cyanato], which shows an alternating all-<i>trans</i> and <i>cis-cis</i>-<i>trans</i>-coordination of the NiS<sub>2</sub>N<sup>p</sup> <sub>2</sub>N<sup>t</sup> <sub>2</sub> octa-hedra (p = 4-methyl-pyridine, t = thio-cyanate).
Näther, Christian; Mangelsen, Sebastian; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 771–776; doi:10.1107/S2056989024005887

data_2023177
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 <i>catena</i>-poly[[bis-(4-methyl-pyridine)-nickel(II)]-di-&#x3bc;-thio-cyanato],
 which shows an alternating all-<i>trans</i> and
 <i>cis-cis</i>-<i>trans</i>-coordination of the
 NiS<sub>2</sub>N<sup>p</sup> <sub>2</sub>N<sup>t</sup> <sub>2</sub>
 octa-hedra (p = 4-methyl-pyridine, t = thio-cyanate).
;
_journal_coeditor_code           HB8101
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              771
_journal_page_last               776
_journal_paper_doi               10.1107/S2056989024005887
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (N C S)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C14 H14 N4 Ni S2'
_chemical_formula_sum            'C14 H14 N4 Ni S2'
_chemical_formula_weight         361.12
_chemical_name_systematic
<i>catena</i>-Poly[[bis(4-methylpyridine-\k<i>N</i>)nickel(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.783(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0352(12)
_cell_length_b                   9.1536(5)
_cell_length_c                   19.2268(12)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.37
_cell_volume                     3147.8(4)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.373
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.468
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0344
_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/[\s^2^(Fo^2^)+(0.0616P)^2^+0.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3113
_reflns_number_total             3805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8101.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023177.cif.'
_cod_database_code               2023177
_shelx_hkl_checksum              5293
_shelx_res_checksum              5801