Synthesis and Electrochemical Properties of Transition Metal Complexes of 2,2':6',2''-Terpyridine 1,1''-Dioxide
Kaname Ito; Toshi Nagata; Koji Tanaka; Inorganic Chemistry 40 (2001) 6331–6333; doi:10.1021/ic010883a

data_4320622
_publ_section_title
;
 Synthesis and Electrochemical Properties of Transition Metal Complexes of
 2,2':6',2''-Terpyridine 1,1''-Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6331
_journal_page_last               6333
_journal_paper_doi               10.1021/ic010883a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C30 H22 Cl2 Fe N6 O12 '
_chemical_formula_sum            'C30 H22 Cl2 Fe N6 O12'
_chemical_formula_weight         785.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.4000(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.320(2)
_cell_length_b                   9.9900(5)
_cell_length_c                   19.6900(4)
_cell_measurement_reflns_used    11438
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     2994.7(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 1.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9827
_diffrn_measured_fraction_theta_max 0.9827
_diffrn_measurement_device_type  'Rigaku MERCURY'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27954
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4700
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.010Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4700
_reflns_number_total             6924
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010883a_3.cif
_cod_data_source_block           '__Fe(tpyO2)2.(ClO4)2'
_cod_original_cell_volume        2994.7(3)
_cod_original_formula_sum        'C30 H22 Cl2 Fe N6 O12 '
_cod_database_code               4320622