Synthesis, crystal structure and thermal properties of the dinuclear complex bis(μ-4-methylpyridine N-oxide-κ2 O:O)bis[(methanol-κO)(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II)]
Näther, Christian; Jess, Inke; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024003128

data_2023089
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of the dinuclear
 complex bis(\m-4-methylpyridine N-oxide-\k2
 O:O)bis[(methanol-\kO)(4-methylpyridine
 N-oxide-\kO)bis(thiocyanato-\kN)cobalt(II)]
;
_journal_coeditor_code           JP2005
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024003128
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co2 (N C S)4 (C6 H7 N1 O1)4 (C1 H4 O1)2]'
_chemical_formula_moiety         'C30 H36 Co2 N8 O6 S4'
_chemical_formula_sum            'C30 H36 Co2 N8 O6 S4'
_chemical_formula_weight         850.77
_chemical_name_systematic
;Bis(\m-4-methylpyridine
<i>N</i>-oxide-\k^2^<i>O</i>:<i>O</i>)bis[(methanol-\k<i>O</i>)(4-methylpyridine <i>N</i>-oxide-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0894(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.46665(13)
_cell_length_b                   12.37103(15)
_cell_length_c                   13.58185(17)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.1060
_cell_measurement_theta_min      4.7590
_cell_volume                     1911.91(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_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>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13370
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.567
_diffrn_reflns_theta_min         4.767
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0563P)^2^+1.4735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3945
_reflns_number_total             4111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2005.cif
_cod_data_source_block           1
_cod_database_code               2023089
_shelx_hkl_checksum              64499
_shelx_res_checksum              1696