Mixed-Valence, Disordered Structures and Characterization of Iodine-Doped Phthalocyanines: [YbPc2]I2 and [(AsPc)(Pc)]I2
Jan Janczak; Ryszard Kubiak; Adam Jezierski; Inorganic Chemistry 38 (1999) 2043–2049; doi:10.1021/ic981168c

data_4321957
_publ_section_title
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 Mixed-Valence, Disordered Structures and Characterization of Iodine-Doped
 Phthalocyanines: [YbPc2]I2 and [(AsPc)(Pc)]I2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2043
_journal_page_last               2049
_journal_paper_doi               10.1021/ic981168c
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C32 H16 As0.5 I N8'
_chemical_formula_weight         676.89
_space_group_IT_number           124
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.926(2)
_cell_length_b                   13.926(2)
_cell_length_c                   6.4330(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1247.6(3)
_computing_cell_refinement       'KUMA KM4 -software, ver. KM4b8 (1997)'
_computing_data_collection       'KUMA KM4 -software, ver. KM4b8 (1997)'
_computing_data_reduction        'KUMA KM4 -software, ver. KM4b8 (1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'KUMA-KM4 diffractometer'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            919
_diffrn_reflns_theta_full        22.01
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.88365
_exptl_absorpt_correction_T_min  0.78563
_exptl_absorpt_correction_type   'face-indexed analytical'
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      1.78
_exptl_crystal_density_method    floation
_exptl_crystal_description       plate
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    'Riding model, fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+1.4875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                238
_reflns_number_total             433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981168c_2.cif
_cod_data_source_block           aspci
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+1.4875P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+1.4875P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C32 H16 As0.50 I N8'
_cod_database_code               4321957