Structure, optical and magnetic behaviour of meso-tetraphenylporphyrinatoiron(III) tetracyanoethenide, [FeIII(TPP)]+[TCNE]˙− †
Mikami, Shinji; Sugiura, Ken-ichi; Maruta, Tatsuo; Maeda, Yonezo; Ohba, Masaaki; Usuki, Naoki; Ōkawa, Hisashi; Akutagawa, Tomoyuki; Nisihara, Sadafumi; Nakamura, Takayoshi; Iwasaki, Kentaro; Miyazaki, Nobuyuki; Hino, Shojun; Asato, Eiji; Miller, Joel S.; Sakata, Yoshiteru; Journal of the Chemical Society, Dalton Transactions  (2001) 448–; doi:10.1039/b007931f

data_7010314
_publ_section_title
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 Structure, optical and magnetic behaviour of
 meso-tetraphenylporphyrinatoiron(III) tetracyanoethenide,
 [FeIII(TPP)]+[TCNE]&#x02D9;&#x2212;&#x200A;&#x2020;
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_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              448
_journal_paper_doi               10.1039/b007931f
_journal_year                    2001
_chemical_formula_sum            'C62 H38 Cl2 Fe N8'
_chemical_formula_weight         1021.79
_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                97.17(3)
_cell_angle_beta                 114.87(2)
_cell_angle_gamma                99.74(3)
_cell_formula_units_Z            1
_cell_length_a                   10.937(4)
_cell_length_b                   13.320(4)
_cell_length_c                   9.628(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225.7
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.0
_cell_volume                     1223.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0009
_diffrn_measured_fraction_theta_max 1.0009
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5923
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unstable
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.852
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5625
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          1.7503
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00093|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4545
_reflns_number_total             5625
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b007931f.txt
_cod_data_source_block           FeTPPTCNEPHCl
_cod_original_cell_volume        1223.8(8)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C62 H38 Cl2 Fe N8 '
_cod_database_code               7010314