Structure and electrical and magnetic properties of (PTMA)x[M(Pc)(CN)2]·y(solvent) (PTMA = phenyltrimethylammonium and [M(Pc)(CN)2] = dicyano(phthalocyaninato)Miii with M = Co and Fe). Partial oxidation by partial solvent occupation of the cationic site
Matsuda, Masaki; Naito, Toshio; Inabe, Tamotsu; Hanasaki, Noriaki; Tajima, Hiroyuki; Journal of Materials Chemistry 11 (2001) 2493–; doi:10.1039/b100623l

data_7204079
_publ_section_title
;
 Structure and electrical and magnetic properties of
 (PTMA)x[M(Pc)(CN)2]&#x00B7;y(solvent) (PTMA = phenyltrimethylammonium
 and [M(Pc)(CN)2] = dicyano(phthalocyaninato)Miii with M = Co and Fe).
 Partial oxidation by partial solvent occupation of the cationic site
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2493
_journal_paper_doi               10.1039/b100623l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C40.5 H26 Fe N11.5'
_chemical_formula_weight         729.57
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.850(1)
_cell_length_b                   7.2494(4)
_cell_length_c                   16.155(1)
_cell_measurement_reflns_used    17140
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1622.03(18)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_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 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1930
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.943
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1326
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0555
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                1326
_reflns_number_total             1930
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b100623l.txt
_cod_data_source_block           (PTMA)x[Fe(Pc)(CN)2].yCH3CN(123K)
_cod_original_cell_volume        1622.1(2)
_cod_original_sg_symbol_H-M      'P nnm'
_cod_original_formula_sum        'C40.50 H26 Fe N11.50 '
_cod_database_code               7204079