Synthesis, crystal structure and thermal properties of poly[bis[μ~2~-3-(aminomethyl)pyridine]bis(thiocyanato)cobalt(II)]
Krebs, Christoph; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 77 (2021) 428–432; doi:10.1107/S2056989021003005

data_2243795
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 poly[bis[\m~2~-3-(aminomethyl)pyridine]bis(thiocyanato)cobalt(II)]
;
_journal_coeditor_code           ZL5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              428
_journal_page_last               432
_journal_paper_doi               10.1107/S2056989021003005
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Co (N C S)2 (C6 H8 N2)2]'
_chemical_formula_sum            'C14 H16 Co N6 S2'
_chemical_formula_weight         391.38
_chemical_name_systematic
;
Poly[bis[\m~2~-3-(aminomethyl)pyridine]bis(thiocyanato)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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.807(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2442(4)
_cell_length_b                   11.9186(4)
_cell_length_c                   8.9204(4)
_cell_measurement_reflns_used    13295
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.89
_cell_volume                     860.97(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13295
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_min         2.885
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0359P)^2^+0.3351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1702
_reflns_number_total             1871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5009sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243795
_shelx_hkl_checksum              25458
_shelx_res_checksum              7766
_cod_database_fobs_code 2243795