From an S(T) = 3 single-molecule magnet to diamagnetic ground state depending on the molecular packing of Mn(III)salen-type dimers decorated by N,N'-dicyano-1,4-naphthoquinonediiminate radicals.
Kachi-Terajima, Chihiro; Miyasaka, Hitoshi; Sugiura, Ken-Ichi; Clérac, Rodolphe; Nojiri, Hiroyuki; Inorganic chemistry 45 (2006) 4381–4390; doi:10.1021/ic0519842

data_4350141
_publ_section_title
;
 From an S(T) = 3 single-molecule magnet to diamagnetic ground state
 depending on the molecular packing of Mn(III)salen-type dimers decorated
 by N,N'-dicyano-1,4-naphthoquinonediiminate radicals.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4381
_journal_page_last               4390
_journal_paper_doi               10.1021/ic0519842
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C69 H68 N12 Mn2 O9 '
_chemical_formula_sum            'C69 H68 Mn2 N12 O9'
_chemical_formula_weight         1319.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.95(3)
_cell_angle_beta                 68.98(3)
_cell_angle_gamma                83.82(4)
_cell_formula_units_Z            1
_cell_length_a                   8.107(6)
_cell_length_b                   14.232(10)
_cell_length_c                   14.612(9)
_cell_measurement_reflns_used    1723
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      3.2
_cell_volume                     1496.3(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.8262
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14200
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.94
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5171
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.4900\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                1977
_reflns_number_total             7850
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0519842si20051117_105227.cif
_cod_data_source_block           '__Mn-DCNNQI_1'
_cod_original_cell_volume        1496.3(17)
_cod_original_formula_sum        'C69 H68 N12 Mn2 O9 '
_cod_database_code               4350141