Field-induced single-ion magnet behaviors in 1-dimensionally assembled tetrahedral cobalt(II) complexes with halide donors
Mitsuhashi, Ryoji; Hosoya, Satoshi; Sunatsuki, Yukinari; Suzuki, Takayoshi; Mikuriya, Masahiro; Inorganica Chimica Acta 529 (2022) 120667–; doi:10.1016/j.ica.2021.120667

data_1566021
_publ_section_title
;
 Field-induced single-ion magnet behaviors in 1-dimensionally assembled
 tetrahedral cobalt(II) complexes with halide donors
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120667
_journal_paper_doi               10.1016/j.ica.2021.120667
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C20 H24 Br2 Co N4 O2'
_chemical_formula_sum            'C20 H24 Br2 Co N4 O2'
_chemical_formula_weight         571.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.659(2)
_cell_length_b                   9.0379(15)
_cell_length_c                   8.4520(14)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.62
_cell_volume                     1031.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1226
_diffrn_reflns_point_group_measured_fraction_full 0.529
_diffrn_reflns_point_group_measured_fraction_max 0.522
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.131
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       platelet
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         3.283
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0689P)^2^+1.8815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1155
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2022-529-120667.cif
_cod_data_source_block           twin4_c
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1566021
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.557
_shelx_res_checksum              40268
_shelx_hkl_checksum              2636