Magnetic Sponge Behavior via Electronic State Modulations.
Zhang, Jun; Kosaka, Wataru; Sugimoto, Kunihisa; Miyasaka, Hitoshi; Journal of the American Chemical Society 140 (2018) 5644–5652; doi:10.1021/jacs.8b02428

data_4132207
_publ_section_title
;
 Magnetic Sponge Behavior via Electronic State Modulations.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5644
_journal_page_last               5652
_journal_paper_doi               10.1021/jacs.8b02428
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C72 H28 Cl28 N4 O16 Ru4'
_chemical_formula_sum            'C72 H28 Cl28 N4 O16 Ru4'
_chemical_formula_weight         2601.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.065(4)
_cell_angle_beta                 99.399(3)
_cell_angle_gamma                103.745(5)
_cell_formula_units_Z            1
_cell_length_a                   11.002(3)
_cell_length_b                   14.584(4)
_cell_length_c                   15.965(5)
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    116
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      1.30
_cell_volume                     2433.2(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      116
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16423
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.450
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268.00
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.53
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1372P)^2^+17.5184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             8390
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8b02428_si_002.cif
_cod_data_source_block           Ru2-235-Cl3PhCO2-TCNQMe2_comp2
_cod_original_cell_volume        2433.1(13)
_cod_database_code               4132207
_shelx_res_checksum              10671
_shelx_hkl_checksum              41523
_shelx_fab_checksum              26842