Synthesis, crystal structure and properties of catena-poly[[bis(4-methylpyridine-κN)cobalt(II)]-di-μ-thiocyanato-κ2 N:S;κ2 S:N], which shows a rare coordination geometry
Näther, Christian; Boeckmann, Jan; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024012003

data_2023336
_publ_section_title
;
 Synthesis, crystal structure and properties of
 catena-poly[[bis(4-methylpyridine-\kN)cobalt(II)]-di-\m-thiocyanato-\k2
 N:S;\k2 S:N], which shows a rare coordination geometry
;
_journal_coeditor_code           OX2010
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024012003
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co (N C S)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C14 H14 Co N4 S2'
_chemical_formula_sum            'C14 H14 Co N4 S2'
_chemical_formula_weight         361.34
_chemical_name_systematic
<i>catena</i>-Poly[[bis(4-methylpyridine-\k<i>N</i>)cobalt(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                 116.353(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1106(12)
_cell_length_b                   9.2112(4)
_cell_length_c                   19.2309(12)
_cell_measurement_reflns_used    18094
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.009
_cell_measurement_theta_min      2.364
_cell_volume                     3192.2(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 (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      220.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0199
_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            18094
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.009
_diffrn_reflns_theta_min         2.364
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.7634
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.440
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0668P)^2^+0.3181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3249
_reflns_number_total             3840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2010.cif
_cod_data_source_block           I
_cod_original_cell_volume        3192.2(3)
_cod_database_code               2023336
_shelx_hkl_checksum              71607
_shelx_res_checksum              90198