A one-dimensional macrocyclic π‐ligand conductor carrying a magnetic center. Structure and electrical, optical and magnetic properties of TPP[Fe(Pc)(CN)2]2 {TPP = tetraphenylphosphonium and [Fe(Pc)(CN)2] = dicyano(phthalocyaninato)iron(iii)}
Matsuda, Masaki; Naito, Toshio; Inabe, Tamotsu; Hanasaki, Noriaki; Tajima, Hiroyuki; Otsuka, Takeo; Awaga, Kunio; Narymbetov, Bakhyt; Kobayashi, Hayao; Journal of Materials Chemistry 10 (2000) 631–; doi:10.1039/a909159i

data_7203951
_publ_section_title
;
 A one-dimensional macrocyclic \p&#x2010;ligand conductor carrying a
 magnetic center. Structure and electrical, optical and magnetic
 properties of TPP[Fe(Pc)(CN)2]2 {TPP = tetraphenylphosphonium and
 [Fe(Pc)(CN)2] = dicyano(phthalocyaninato)iron(iii)}
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              631
_journal_paper_doi               10.1039/a909159i
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C92 H52 Fe2 N20 P'
_chemical_formula_weight         1580.22
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_date             'Fri Apr  9 12:29:02 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.722(2)
_cell_length_b                   21.722(2)
_cell_length_c                   7.448(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     3514.3(10)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03505
_diffrn_orient_matrix_UB_12      -0.02593
_diffrn_orient_matrix_UB_13      0.04307
_diffrn_orient_matrix_UB_21      -0.02595
_diffrn_orient_matrix_UB_22      -0.03773
_diffrn_orient_matrix_UB_23      -0.01362
_diffrn_orient_matrix_UB_31      0.01474
_diffrn_orient_matrix_UB_32      -0.00477
_diffrn_orient_matrix_UB_33      -0.12644
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4579
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        6.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       needle
_exptl_crystal_F_000             1622.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.450
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00003|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                3142
_reflns_number_total             4356
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            a909159I.txt
_cod_data_source_block           TPP[Fe(Pc)(CN)2]2
_cod_original_cell_volume        3514.4(5)
_cod_original_sg_symbol_H-M      'P 42/n       '
_cod_original_formula_sum        'C92 H52 Fe2 N20 P '
_cod_database_code               7203951