Influence of the Coligand onto the Magnetic Anisotropy and the Magnetic Behavior of One-Dimensional Coordination Polymers
Aleksej Jochim; Thomas Lohmiller; Michał Rams; Michael Böhme; Magdalena Ceglarska; Alexander Schnegg; Winfried Plass; Christian Näther; Inorganic Chemistry 59 (2020) 8971–8982; doi:10.1021/acs.inorgchem.0c00815

data_4350832
_publ_section_title
;
 Influence of the Coligand onto the Magnetic Anisotropy and the Magnetic
 Behavior of One-Dimensional Coordination Polymers
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8971
_journal_page_last               8982
_journal_paper_doi               10.1021/acs.inorgchem.0c00815
_journal_volume                  59
_journal_year                    2020
_chemical_formula_sum            'C14 H14 Co N4 S2'
_chemical_formula_weight         361.34
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.278(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1314(8)
_cell_length_b                   5.6539(3)
_cell_length_c                   12.7102(9)
_cell_measurement_reflns_used    10667
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.139
_cell_measurement_theta_min      1.872
_cell_volume                     781.63(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-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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  0.0851
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10667
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_min         1.872
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.5514
_exptl_absorpt_correction_T_min  0.3960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.4270
_exptl_crystal_size_mid          0.3720
_exptl_crystal_size_min          0.3004
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1561
_reflns_number_total             1703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Aniline_aj1104f.cif
_cod_data_source_block           aj1104f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4350832
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42572
_shelx_hkl_checksum              87298