Exploring through-bond and through-space magnetic communication in 1,3,2-dithiazolyl radical complexes
Leckie, Dominique; Stephaniuk, Nadia T.; Arauzo, Ana; Campo, Javier; Rawson, Jeremy M.; Chemical Communications 55 (2019) 9849–9852; doi:10.1039/C9CC04271G

data_1552126
_publ_section_title
;
 Exploring through-bond and through-space magnetic communication in
 1,3,2-dithiazolyl radical complexes
;
_journal_issue                   66
_journal_name_full               'Chemical Communications'
_journal_page_first              9849
_journal_page_last               9852
_journal_paper_doi               10.1039/C9CC04271G
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C24 H14 F12 Mn N2 O4 S4'
_chemical_formula_sum            'C24 H14 F12 Mn N2 O4 S4'
_chemical_formula_weight         805.55
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-02 deposited with the CCDC.    2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
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_cell_length_c                   10.4312(7)
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      65.05
_cell_measurement_theta_min      3.06
_cell_volume                     7522.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.106
_diffrn_reflns_theta_max         65.106
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    6.483
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             3609
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1016P)^2^+27.1027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2167
_reflns_number_total             2854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04271g2.cif
_cod_data_source_block           DL067_0m_a
_cod_original_cell_volume        7522.7(12)
_cod_database_code               1552126
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   'SADABS 2016/2, Bruker AXS'
_shelx_res_checksum              55496