High-Spin Ribbons and Antiferromagnetic Ordering of a MnII-Biradical-MnII Complex
Elisabeth M. Fatila; Rodolphe Clérac; Mathieu Rouzières; Dmitriy V. Soldatov; Michael Jennings; Kathryn E. Preuss; Journal of the American Chemical Society 135 (2013) 13298–13301; doi:10.1021/ja4067783

data_4120771
_publ_section_title
;
 High-Spin Ribbons and Antiferromagnetic Ordering of a MnII-Biradical-MnII
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13298
_journal_page_last               13301
_journal_paper_doi               10.1021/ja4067783
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C26 H6 F24 Mn2 N6 O8 S4'
_chemical_formula_sum            'C26 H6 F24 Mn2 N6 O8 S4'
_chemical_formula_weight         1224.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.985(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.007(5)
_cell_length_b                   15.739(2)
_cell_length_c                   19.889(3)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.54
_cell_volume                     8533(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.575
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37150
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         37150
_refine_ls_number_restraints     1233
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+21.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                29740
_reflns_number_total             37150
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja4067783_si_002.cif
_cod_data_source_block           hklf5
_cod_original_cell_volume        8534(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4120771