Monovalent and Mixed-Valent Potassium Salts of [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide: A Radical Anion for Multidimensional Network Structures
Yoshiaki Shuku; Rie Suizu; Kunio Awaga; Inorganic Chemistry 50 (2011) 11859–11861; doi:10.1021/ic201966t

data_4327046
_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
;
 Monovalent and Mixed-Valent Potassium Salts of
 [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide: A Radical
 Anion for Multidimensional Network Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11859
_journal_page_last               11861
_journal_paper_doi               10.1021/ic201966t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C12 H6 N4 O2 S '
_chemical_formula_sum            'C12 H6 N4 O2 S'
_chemical_formula_weight         270.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.250(8)
_cell_angle_beta                 89.037(11)
_cell_angle_gamma                89.347(11)
_cell_formula_units_Z            2
_cell_length_a                   5.0557(19)
_cell_length_b                   8.965(3)
_cell_length_c                   12.523(5)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     537.4(3)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.023
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4333
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2369
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.5244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                2112
_reflns_number_total             2369
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201966t_si_002_2.cif
_cod_data_source_block           '__tdapO2'
_cod_original_formula_sum        'C12 H6 N4 O2 S '
_cod_database_code               4327046