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_4350828
_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_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.445(5)
_cell_angle_beta                 83.196(5)
_cell_angle_gamma                80.791(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0830(5)
_cell_length_b                   9.3935(6)
_cell_length_c                   10.7022(7)
_cell_measurement_temperature    293(2)
_cell_volume                     766.59(9)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.8054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2672
_reflns_number_total             3704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3II.cif
_cod_data_source_block           jw1347
_cod_original_cell_volume        766.59(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350828