Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical-Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
Yoshiaki Shuku; Rie Suizu; Alex Domingo; Carmen J. Calzado; Vincent Robert; Kunio Awaga; Inorganic Chemistry 52 (2013) 9921–9930; doi:10.1021/ic401078z

data_4335848
_publ_contact_author_address
;Research Centre for Material Science
Nagoya University
Furo-cho
Chikusa
Nagoya
Japan
464-8602
;
_publ_contact_author_email       awaga@mbox.chem.nagoya-u.ac.jp
_publ_contact_author_fax         (+81)52-789-2484
_publ_contact_author_name        'Professor Kunio Awaga'
_publ_contact_author_phone       (+81)52-789-2487
_publ_section_title
;
 Multidimensional Network Structures and Versatile Magnetic Properties of
 Intermolecular Compounds of a Radical-Anion Ligand,
 [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9921
_journal_page_last               9930
_journal_paper_doi               10.1021/ic401078z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H36 Cl Cs7 N24 O16 S6 '
_chemical_formula_sum            'C72 H36 Cl Cs7 N24 O16 S6'
_chemical_formula_weight         2651.38
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   28.5168(5)
_cell_length_b                   28.5168(5)
_cell_length_c                   8.2245(2)
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5792.2(2)
_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_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15454
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             3786.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2943
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0194P)^2^+28.2849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2791
_reflns_number_total             2943
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic401078z_si_002_04.cif
_cod_data_source_block           '__Cs7(tdapO2)6ClO4'
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_original_formula_sum        'C72 H36 Cl Cs7 N24 O16 S6 '
_cod_database_code               4335848