Variation of the Chain Geometry in Isomeric 1D Co(NCS)2 Coordination Polymers and Their Influence on the Magnetic Properties
Michael Böhme; Aleksej Jochim; Michał Rams; Thomas Lohmiller; Stefan Suckert; Alexander Schnegg; Winfried Plass; Christian Näther; Inorganic Chemistry 59 (2020) 5325–5338; doi:10.1021/acs.inorgchem.9b03357

data_4350827
_publ_contact_author             'Christian N\"ather'
_publ_contact_author_email       cnaether@ac.uni-kiel.de
_publ_section_title
;
 Variation of the Chain Geometry in Isomeric 1D Co(NCS)2 Coordination
 Polymers and Their Influence on the Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5325
_journal_page_last               5338
_journal_paper_doi               10.1021/acs.inorgchem.9b03357
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         'C12 H8 Cl2 Co N4 S2'
_chemical_formula_sum            'C12 H8 Cl2 Co N4 S2'
_chemical_formula_weight         402.17
_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           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.790(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3687(11)
_cell_length_b                   8.8343(5)
_cell_length_c                   18.9769(9)
_cell_measurement_reflns_used    14917
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.095
_cell_measurement_theta_min      2.384
_cell_volume                     3074.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14917
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2145
_exptl_crystal_size_mid          0.1692
_exptl_crystal_size_min          0.1271
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0014(3)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0511P)^2^+3.5368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2660
_reflns_number_total             3397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3I.cif
_cod_data_source_block           jw1340
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4350827
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44562
_shelx_hkl_checksum              40476