Reversible Magnetism between an Antiferromagnet and a Ferromagnet Related to Solvation/Desolvation in a Robust Layered [Ru2]2TCNQ Charge-Transfer System
Natsuko Motokawa; Satoshi Matsunaga; Shinya Takaishi; Hitoshi Miyasaka; Masahiro Yamashita; Kim R. Dunbar; Journal of the American Chemical Society 132 (2010) 11943–11951; doi:10.1021/ja102412g

data_4102952
_publ_section_title
;
 Reversible Magnetism between an Antiferromagnet and a Ferromagnet Related
 to Solvation/Desolvation in a Robust Layered [Ru2]2TCNQ Charge-Transfer
 System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11943
_journal_page_last               11951
_journal_paper_doi               10.1021/ja102412g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C40 H40 B Cl4 F4 O11 Ru2 '
_chemical_formula_sum            'C40 H40 B Cl4 F4 O11 Ru2'
_chemical_formula_weight         1127.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.6646(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.8115(19)
_cell_length_b                   15.9646(19)
_cell_length_c                   18.929(2)
_cell_measurement_reflns_used    12360
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.6
_cell_volume                     4288.0(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.545
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            palebrown
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.67
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7453
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0274P)^2^+39.6949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                7257
_reflns_number_total             7453
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102412g_si_006.cif
_cod_data_source_block           '__Ru2-o-ClPhCO2-BF4'
_cod_original_formula_sum        'C40 H40 B Cl4 F4 O11 Ru2 '
_cod_database_code               4102952