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_4102951
_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         'C44 H48 Cl4 O12 Ru2 '
_chemical_formula_sum            'C44 H48 Cl4 O12 Ru2'
_chemical_formula_weight         1112.81
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.151(4)
_cell_length_b                   20.914(10)
_cell_length_c                   23.367(18)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      4.8
_cell_volume                     4472(5)
_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 0.992
_diffrn_measured_fraction_theta_max 0.546
_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  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3901
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0386P)^2^+16.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                3703
_reflns_number_total             3901
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102412g_si_005.cif
_cod_data_source_block           '__Ru2-o-ClPhCO2'
_cod_original_cell_volume        4472(4)
_cod_original_formula_sum        'C44 H48 Cl4 O12 Ru2 '
_cod_database_code               4102951