Metamagnetism with TN = 97 K in a layered assembly of paddlewheel [Ru2] units and TCNQ: an empirical rule for interlayer distances determining the magnetic ground state
Kosaka, Wataru; Itoh, Masahisa; Miyasaka, Hitoshi; Materials Chemistry Frontiers 2 (2018) 497–; doi:10.1039/C7QM00534B

data_1553706
_publ_section_title
;
 Metamagnetism with TN = 97 K in a layered assembly of paddlewheel [Ru2]
 units and TCNQ: an empirical rule for interlayer distances determining
 the magnetic ground state
;
_journal_issue                   3
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              497
_journal_paper_doi               10.1039/C7QM00534B
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C76 H48 Cl20 N4 O18 Ru4'
_chemical_formula_sum            'C76 H48 Cl20 N4 O18 Ru4'
_chemical_formula_weight         2418.57
_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
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.505(3)
_cell_angle_beta                 103.952(3)
_cell_angle_gamma                98.491(2)
_cell_formula_units_Z            1
_cell_length_a                   10.295(3)
_cell_length_b                   15.211(4)
_cell_length_c                   15.710(4)
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.12
_cell_volume                     2325.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15622
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0955P)^2^+6.9050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6458
_reflns_number_total             7980
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7qm00534b2.cif
_cod_data_source_block           Ru-mCl-TCNQOMe-DCM_TCE
_cod_original_cell_volume        2325.8(10)
_cod_database_code               1553706
_shelx_res_checksum              51676
_shelx_hkl_checksum              15504