Single-Chain Magnet Based on Cobalt(II) Thiocyanate as XXZ Spin Chain
Michał Rams; Aleksej Jochim; Michael Böhme; Thomas Lohmiller; Magdalena Ceglarska; Marek M. Rams; Alexander Schnegg; Winfried Plass; Christian Näther; Chemistry - A European Journal 26 (2020) 2837–2851; doi:10.1002/chem.201903924

data_1573952
_publ_contact_author             'Christian N\"ather'
_publ_contact_author_email       cnaether@ac.uni-kiel.de
_publ_section_title
;
 Single-Chain Magnet Based on Cobalt(II) Thiocyanate as XXZ Spin Chain
;
_journal_coden_ASTM              CEUJED
_journal_issue                   13
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              2837
_journal_page_last               2851
_journal_paper_doi               10.1002/chem.201903924
_journal_volume                  26
_journal_year                    2020
_chemical_formula_sum            'C14 H14 Co N4 O2 S2'
_chemical_formula_weight         393.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.200(5)
_cell_angle_beta                 67.928(5)
_cell_angle_gamma                82.794(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9702(5)
_cell_length_b                   10.4183(7)
_cell_length_c                   10.8645(7)
_cell_measurement_reflns_used    13839
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.005
_cell_measurement_theta_min      2.138
_cell_volume                     860.49(10)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7067
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.4543
_exptl_crystal_size_mid          0.2468
_exptl_crystal_size_min          0.1772
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3393
_reflns_number_total             4147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CoNCS24-Methoxypyridin2n_aj653f.cif
_cod_data_source_block           aj653f
_cod_database_code               1573952
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8802
_shelx_hkl_checksum              92013