Synthesis, crystal structure and thermal properties of di-aqua-bis-(4-methyl-pyridine-κ<i>N</i>)bis-(thio-cyanato-κ<i>N</i>)cobalt(II).
Näther, Christian; Boeckmann, Jan; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 420–424; doi:10.1107/S2056989025003469

data_2023478
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 di-aqua-bis-(4-methyl-pyridine-&#x3ba;<i>N</i>)bis-(thio-cyanato-&#x3ba;<i>N</i>)cobalt(II).
;
_journal_coeditor_code           HB8129
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              420
_journal_page_last               424
_journal_paper_doi               10.1107/S2056989025003469
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co (N C S)2 (C6 H7 N1)2 (H2 O1)2]'
_chemical_formula_moiety         'C14 H18 Co N4 O2 S2'
_chemical_formula_sum            'C14 H18 Co N4 O2 S2'
_chemical_formula_weight         397.37
_chemical_name_systematic
;
Diaquabis(4-methylpyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                 103.379(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1901(6)
_cell_length_b                   12.2379(10)
_cell_length_c                   7.6165(9)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.071
_cell_measurement_theta_min      2.644
_cell_volume                     924.04(15)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
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_computing_data_reduction
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X-Area (Stoe, 2008)
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_computing_molecular_graphics
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DIAMOND (Brandenburg, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
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Publcif (Westrip, 2010)
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SHELXL  (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_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_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2179
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.071
_diffrn_reflns_theta_min         2.644
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Shape and X-Red32; Stoe, 2008)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.562
_refine_ls_extinction_coef       0.044(9)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0471
_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/[\s^2^(Fo^2^)+(0.1088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                1822
_reflns_number_total             2179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8129.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023478.cif.'
_cod_database_code               2023478
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